6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine

C39H45BrF4N4O2 — CID 159284809

IUPAC6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine
SMILESCC1(C)OC(c2ccc(N)nc2)OC1(C)C.Cc1cc2c(cc1-c1ccc(N)nc1)CC(F)(F)CC2.Cc1cc2c(cc1Br)CC(F)(F)CC2
InChIInChI=1S/C16H16F2N2.C12H18N2O2.C11H11BrF2/c1-10-6-11-4-5-16(17,18)8-13(11)7-14(10)12-2-3-15(19)20-9-12;1-11(2)12(3,4)16-10(15-11)8-5-6-9(13)14-7-8;1-7-4-8-2-3-11(13,14)6-9(8)5-10(7)12/h2-3,6-7,9H,4-5,8H2,1H3,(H2,19,20);5-7,10H,1-4H3,(H2,13,14);4-5H,2-3,6H2,1H3
InChIKeyKZJLQPRVWNZZBQ-UHFFFAOYSA-N
MW757.71 g/mol
LogP9.91
Rot. Bonds2

About 6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine

6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine (PubChem CID 159284809) has the molecular formula C39H45BrF4N4O2 and a molecular weight of 757.71 g/mol. Its IUPAC name is 6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine
PubChem CID159284809
Molecular FormulaC39H45BrF4N4O2
Molecular Weight757.71 g/mol
Exact Mass756.27
IUPAC Name6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine
SMILESCC1(C)OC(c2ccc(N)nc2)OC1(C)C.Cc1cc2c(cc1-c1ccc(N)nc1)CC(F)(F)CC2.Cc1cc2c(cc1Br)CC(F)(F)CC2
InChIInChI=1S/C16H16F2N2.C12H18N2O2.C11H11BrF2/c1-10-6-11-4-5-16(17,18)8-13(11)7-14(10)12-2-3-15(19)20-9-12;1-11(2)12(3,4)16-10(15-11)8-5-6-9(13)14-7-8;1-7-4-8-2-3-11(13,14)6-9(8)5-10(7)12/h2-3,6-7,9H,4-5,8H2,1H3,(H2,19,20);5-7,10H,1-4H3,(H2,13,14);4-5H,2-3,6H2,1H3
InChIKeyKZJLQPRVWNZZBQ-UHFFFAOYSA-N
XLogP9.91
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.71
LogP ≤ 59.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine with MolForge

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Related Compounds

6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 159194183

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine?
The IUPAC name of 6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine (CID 159284809) is 6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine?
The canonical SMILES for 6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine is CC1(C)OC(c2ccc(N)nc2)OC1(C)C.Cc1cc2c(cc1-c1ccc(N)nc1)CC(F)(F)CC2.Cc1cc2c(cc1Br)CC(F)(F)CC2.
What is the InChIKey of 6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine?
The InChIKey is KZJLQPRVWNZZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2.C12H18N2O2.C11H11BrF2/c1-10-6-11-4-5-16(17,18)8-13(11)7-14(10)12-2-3-15(19)20-9-12;1-11(2)12(3,4)16-10(15-11)8-5-6-9(13)14-7-8;1-7-4-8-2-3-11(13,14)6-9(8)5-10(7)12/h2-3,6-7,9H,4-5,8H2,1H3,(H2,19,20);5-7,10H,1-4H3,(H2,13,14);4-5H,2-3,6H2,1H3.
What are the key properties of 6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine?
6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine has a molecular weight of 757.71 g/mol, XLogP of 9.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 159284809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).