N-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine

C17H24BrF2N — CID 107177844

IUPACN-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)c(Br)cc1F)C1CCCC1(C)C
InChIInChI=1S/C17H24BrF2N/c1-4-8-21-16(12-6-5-7-17(12,2)3)11-9-15(20)13(18)10-14(11)19/h9-10,12,16,21H,4-8H2,1-3H3
InChIKeyFNQQEKIWWSYCJG-UHFFFAOYSA-N
MW360.29 g/mol
LogP5.59
Rot. Bonds5

About N-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine

N-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine (PubChem CID 107177844) has the molecular formula C17H24BrF2N and a molecular weight of 360.29 g/mol. Its IUPAC name is N-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine
PubChem CID107177844
Molecular FormulaC17H24BrF2N
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC NameN-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)c(Br)cc1F)C1CCCC1(C)C
InChIInChI=1S/C17H24BrF2N/c1-4-8-21-16(12-6-5-7-17(12,2)3)11-9-15(20)13(18)10-14(11)19/h9-10,12,16,21H,4-8H2,1-3H3
InChIKeyFNQQEKIWWSYCJG-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-(4-bromo-2,5-difluorophenyl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine
CID 107177838
N-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine
CID 107191868
N-[(2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]ethanamine
CID 107177374
N-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine
CID 107177481
N-[(2,2-dimethylcyclohexyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
CID 107177546
N-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine
CID 107476517
N-[(2,2-dimethylcyclopentyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107178074
N-[(2,2-dimethylcyclohexyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 107187920
N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 105399168
2-[[(4-bromo-2,5-difluorophenyl)-cyclopropylmethyl]amino]ethanol
CID 138026647
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine
CID 107190949
N-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine
CID 103556382

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine (CID 107177844) is N-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine is CCCNC(c1cc(F)c(Br)cc1F)C1CCCC1(C)C.
What is the InChIKey of N-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine?
The InChIKey is FNQQEKIWWSYCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF2N/c1-4-8-21-16(12-6-5-7-17(12,2)3)11-9-15(20)13(18)10-14(11)19/h9-10,12,16,21H,4-8H2,1-3H3.
What are the key properties of N-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine?
N-[(4-bromo-2,5-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-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine is sourced from PubChem (CID 107177844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).