(3-bromo-2,6-difluorophenyl)-(4-butylcyclohexyl)methanamine

C17H24BrF2N — CID 106944640

IUPAC(3-bromo-2,6-difluorophenyl)-(4-butylcyclohexyl)methanamine
SMILESCCCCC1CCC(C(N)c2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C17H24BrF2N/c1-2-3-4-11-5-7-12(8-6-11)17(21)15-14(19)10-9-13(18)16(15)20/h9-12,17H,2-8,21H2,1H3
InChIKeyKVTQJDIAXCNLRF-UHFFFAOYSA-N
MW360.29 g/mol
LogP5.72
Rot. Bonds5

About (3-bromo-2,6-difluorophenyl)-(4-butylcyclohexyl)methanamine

(3-bromo-2,6-difluorophenyl)-(4-butylcyclohexyl)methanamine (PubChem CID 106944640) has the molecular formula C17H24BrF2N and a molecular weight of 360.29 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl)-(4-butylcyclohexyl)methanamine.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl)-(4-butylcyclohexyl)methanamine
PubChem CID106944640
Molecular FormulaC17H24BrF2N
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC Name(3-bromo-2,6-difluorophenyl)-(4-butylcyclohexyl)methanamine
SMILESCCCCC1CCC(C(N)c2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C17H24BrF2N/c1-2-3-4-11-5-7-12(8-6-11)17(21)15-14(19)10-9-13(18)16(15)20/h9-12,17H,2-8,21H2,1H3
InChIKeyKVTQJDIAXCNLRF-UHFFFAOYSA-N
XLogP5.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.29
LogP ≤ 55.72
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

(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethanamine
CID 131561213
(3-bromo-2,6-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanamine
CID 106944937
(3-bromo-2,6-difluorophenyl)-(4,4-dimethylcyclohexyl)methanamine
CID 106942605
(3-bromo-2,6-difluorophenyl)-(thiolan-3-yl)methanamine
CID 106944590
(4-butylcyclohexyl)-(2,3-difluorophenyl)methanamine
CID 115861911
(4-butylcyclohexyl)-(2,5-difluorophenyl)methanamine
CID 43100104
(4-butylcyclohexyl)-(2-fluorophenyl)methanamine
CID 115827979
(3-bromo-2,6-difluorophenyl)-(4,4-difluorocyclohexyl)methanamine
CID 106944847
(3-bromo-4-fluorophenyl)-(4-butylcyclohexyl)methanol
CID 79747124
(4-butylcyclohexyl)-(4-fluoro-3,5-dimethylphenyl)methanamine
CID 65299288
1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002
(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methanamine
CID 105010652

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl)-(4-butylcyclohexyl)methanamine?
The IUPAC name of (3-bromo-2,6-difluorophenyl)-(4-butylcyclohexyl)methanamine (CID 106944640) is (3-bromo-2,6-difluorophenyl)-(4-butylcyclohexyl)methanamine.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl)-(4-butylcyclohexyl)methanamine?
The canonical SMILES for (3-bromo-2,6-difluorophenyl)-(4-butylcyclohexyl)methanamine is CCCCC1CCC(C(N)c2c(F)ccc(Br)c2F)CC1.
What is the InChIKey of (3-bromo-2,6-difluorophenyl)-(4-butylcyclohexyl)methanamine?
The InChIKey is KVTQJDIAXCNLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF2N/c1-2-3-4-11-5-7-12(8-6-11)17(21)15-14(19)10-9-13(18)16(15)20/h9-12,17H,2-8,21H2,1H3.
What are the key properties of (3-bromo-2,6-difluorophenyl)-(4-butylcyclohexyl)methanamine?
(3-bromo-2,6-difluorophenyl)-(4-butylcyclohexyl)methanamine has a molecular weight of 360.29 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-difluorophenyl)-(4-butylcyclohexyl)methanamine is sourced from PubChem (CID 106944640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).