N-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine

C17H24BrF2N — CID 107191868

IUPACN-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine
SMILESCCCNC(c1c(F)ccc(Br)c1F)C1CCCC1(C)C
InChIInChI=1S/C17H24BrF2N/c1-4-10-21-16(11-6-5-9-17(11,2)3)14-13(19)8-7-12(18)15(14)20/h7-8,11,16,21H,4-6,9-10H2,1-3H3
InChIKeyOSYRBQPVPOWZSO-UHFFFAOYSA-N
MW360.29 g/mol
LogP5.59
Rot. Bonds5

About N-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine

N-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine (PubChem CID 107191868) has the molecular formula C17H24BrF2N and a molecular weight of 360.29 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine
PubChem CID107191868
Molecular FormulaC17H24BrF2N
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine
SMILESCCCNC(c1c(F)ccc(Br)c1F)C1CCCC1(C)C
InChIInChI=1S/C17H24BrF2N/c1-4-10-21-16(11-6-5-9-17(11,2)3)14-13(19)8-7-12(18)15(14)20/h7-8,11,16,21H,4-6,9-10H2,1-3H3
InChIKeyOSYRBQPVPOWZSO-UHFFFAOYSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.29
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
CID 107191863
N-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine
CID 107177844
N-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 106942372
N-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine
CID 107177481
N-[(2,2-dimethylcyclopentyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 107177676
N-[(2,2-dimethylcyclohexyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 107187920
N-[(3-bromo-2,6-difluorophenyl)-(2-methylcyclopentyl)methyl]ethanamine
CID 107191861
N-[(2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]ethanamine
CID 107177374
N-[(2,2-dimethylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 107188716
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine
CID 107190949
1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine
CID 106942793
N-[(2,2-dimethylcyclopentyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107178074

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine (CID 107191868) is N-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine is CCCNC(c1c(F)ccc(Br)c1F)C1CCCC1(C)C.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine?
The InChIKey is OSYRBQPVPOWZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF2N/c1-4-10-21-16(11-6-5-9-17(11,2)3)14-13(19)8-7-12(18)15(14)20/h7-8,11,16,21H,4-6,9-10H2,1-3H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine?
N-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine has a molecular weight of 360.29 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine is sourced from PubChem (CID 107191868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).