1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine

C17H24BrF2N — CID 106265793

IUPAC1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine
SMILESCC(C)(C)C1CCC(N)(Cc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C17H24BrF2N/c1-16(2,3)11-6-8-17(21,9-7-11)10-12-14(19)5-4-13(18)15(12)20/h4-5,11H,6-10,21H2,1-3H3
InChIKeySVVXWXNXUGAMTK-UHFFFAOYSA-N
MW360.29 g/mol
LogP5.20
Rot. Bonds2

About 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine

1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine (PubChem CID 106265793) has the molecular formula C17H24BrF2N and a molecular weight of 360.29 g/mol. Its IUPAC name is 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine
PubChem CID106265793
Molecular FormulaC17H24BrF2N
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC Name1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine
SMILESCC(C)(C)C1CCC(N)(Cc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C17H24BrF2N/c1-16(2,3)11-6-8-17(21,9-7-11)10-12-14(19)5-4-13(18)15(12)20/h4-5,11H,6-10,21H2,1-3H3
InChIKeySVVXWXNXUGAMTK-UHFFFAOYSA-N
XLogP5.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.29
LogP ≤ 55.20
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

4-tert-butyl-1-[(2,3-difluorophenyl)methyl]cyclohexan-1-amine
CID 63408034
4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol
CID 106265494
[1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylcyclohexyl]methanamine
CID 106273588
3-[(3-bromo-2,6-difluorophenyl)methyl]-2-cyclopropyloxolan-3-amine
CID 106273565
2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one
CID 106264594
1-[(2,6-difluorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 114931200
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 106265387
4-tert-butyl-1-[(2,4-dichlorophenyl)methyl]cyclohexan-1-amine
CID 63407778
2-[(3-bromo-2,6-difluorophenyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 106273551
2-[(3-bromo-2,6-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 106273632
1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine
CID 65089915
N-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine
CID 106271813

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine?
The IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine (CID 106265793) is 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine.
What is the SMILES notation for 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine?
The canonical SMILES for 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine is CC(C)(C)C1CCC(N)(Cc2c(F)ccc(Br)c2F)CC1.
What is the InChIKey of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine?
The InChIKey is SVVXWXNXUGAMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF2N/c1-16(2,3)11-6-8-17(21,9-7-11)10-12-14(19)5-4-13(18)15(12)20/h4-5,11H,6-10,21H2,1-3H3.
What are the key properties of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine?
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine has a molecular weight of 360.29 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine is sourced from PubChem (CID 106265793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).