N-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine

C17H24BrF2N — CID 106942372

IUPACN-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1c(F)ccc(Br)c1F)C1CCC(C)CC1
InChIInChI=1S/C17H24BrF2N/c1-3-10-21-17(12-6-4-11(2)5-7-12)15-14(19)9-8-13(18)16(15)20/h8-9,11-12,17,21H,3-7,10H2,1-2H3
InChIKeyZWRNENGVGHLDMN-UHFFFAOYSA-N
MW360.29 g/mol
LogP5.59
Rot. Bonds5

About N-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine

N-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine (PubChem CID 106942372) has the molecular formula C17H24BrF2N and a molecular weight of 360.29 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine
PubChem CID106942372
Molecular FormulaC17H24BrF2N
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1c(F)ccc(Br)c1F)C1CCC(C)CC1
InChIInChI=1S/C17H24BrF2N/c1-3-10-21-17(12-6-4-11(2)5-7-12)15-14(19)9-8-13(18)16(15)20/h8-9,11-12,17,21H,3-7,10H2,1-2H3
InChIKeyZWRNENGVGHLDMN-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)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 106942370
N-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine
CID 107191868
[(3-bromo-2,6-difluorophenyl)-cyclopropylmethyl]hydrazine
CID 106945257
N-[(4-bromo-3-methylphenyl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 104987951
N-[(2,6-difluoro-3-methylphenyl)-(3-methylcyclopentyl)methyl]ethanamine
CID 82822142
N-[(3-bromo-2,6-difluorophenyl)-(2-methylcyclopropyl)methyl]ethanamine
CID 106942650
N-[(3-bromo-2,6-difluorophenyl)-(2-methylcyclopentyl)methyl]ethanamine
CID 107191861
N-[(2,6-difluoro-3-methylphenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 82822964
1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine
CID 106942793
N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
CID 63415531
N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine
CID 106942807
1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine
CID 106942928

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine (CID 106942372) is N-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine is CCCNC(c1c(F)ccc(Br)c1F)C1CCC(C)CC1.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine?
The InChIKey is ZWRNENGVGHLDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF2N/c1-3-10-21-17(12-6-4-11(2)5-7-12)15-14(19)9-8-13(18)16(15)20/h8-9,11-12,17,21H,3-7,10H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine?
N-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)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)-(4-methylcyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 106942372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).