N-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine

C17H25BrFN — CID 79747033

IUPACN-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)c(Br)c1)C1C(C)(C)C1(C)C
InChIInChI=1S/C17H25BrFN/c1-6-9-20-14(15-16(2,3)17(15,4)5)11-7-8-13(19)12(18)10-11/h7-8,10,14-15,20H,6,9H2,1-5H3
InChIKeyNYVLIJOIUKHSNQ-UHFFFAOYSA-N
MW342.30 g/mol
LogP5.31
Rot. Bonds5

About N-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine

N-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine (PubChem CID 79747033) has the molecular formula C17H25BrFN and a molecular weight of 342.30 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
PubChem CID79747033
Molecular FormulaC17H25BrFN
Molecular Weight342.30 g/mol
Exact Mass341.12
IUPAC NameN-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)c(Br)c1)C1C(C)(C)C1(C)C
InChIInChI=1S/C17H25BrFN/c1-6-9-20-14(15-16(2,3)17(15,4)5)11-7-8-13(19)12(18)10-11/h7-8,10,14-15,20H,6,9H2,1-5H3
InChIKeyNYVLIJOIUKHSNQ-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.30
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 66477448
N-[(3,4-difluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 66476109
N-[(2,5-difluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 66475348
N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 79747032
N-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine
CID 106827096
N-[(3-ethylphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 105018792
2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115216
1-(3-bromo-4-fluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 79747198
N-[(3-bromo-4-fluorophenyl)-(furan-3-yl)methyl]propan-1-amine
CID 79747443
N-[1-(3-bromo-4-fluorophenyl)-2-phenylethyl]propan-1-amine
CID 79747525
1-(3-bromo-4-fluorophenyl)-N-propylhex-5-en-1-amine
CID 82801652
N-[(2,3-difluoro-4-methylphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 107515524

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine (CID 79747033) is N-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine is CCCNC(c1ccc(F)c(Br)c1)C1C(C)(C)C1(C)C.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine?
The InChIKey is NYVLIJOIUKHSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFN/c1-6-9-20-14(15-16(2,3)17(15,4)5)11-7-8-13(19)12(18)10-11/h7-8,10,14-15,20H,6,9H2,1-5H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine?
N-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine has a molecular weight of 342.30 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine is sourced from PubChem (CID 79747033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).