1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C15H21F2N — CID 79732480

IUPAC1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCCNC1CCCCc2c(F)cc(F)c(C)c21
InChIInChI=1S/C15H21F2N/c1-3-8-18-14-7-5-4-6-11-13(17)9-12(16)10(2)15(11)14/h9,14,18H,3-8H2,1-2H3
InChIKeyDLUPWDKTEUBLSU-UHFFFAOYSA-N
MW253.34 g/mol
LogP4.04
Rot. Bonds3

About 1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 79732480) has the molecular formula C15H21F2N and a molecular weight of 253.34 g/mol. Its IUPAC name is 1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID79732480
Molecular FormulaC15H21F2N
Molecular Weight253.34 g/mol
Exact Mass253.16
IUPAC Name1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCCNC1CCCCc2c(F)cc(F)c(C)c21
InChIInChI=1S/C15H21F2N/c1-3-8-18-14-7-5-4-6-11-13(17)9-12(16)10(2)15(11)14/h9,14,18H,3-8H2,1-2H3
InChIKeyDLUPWDKTEUBLSU-UHFFFAOYSA-N
XLogP4.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 79732480) is 1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CCCNC1CCCCc2c(F)cc(F)c(C)c21.
What is the InChIKey of 1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is DLUPWDKTEUBLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N/c1-3-8-18-14-7-5-4-6-11-13(17)9-12(16)10(2)15(11)14/h9,14,18H,3-8H2,1-2H3.
What are the key properties of 1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 253.34 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 79732480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).