1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine

C18H27BrFN — CID 63407519

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(N)(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C18H27BrFN/c1-4-17(2,3)14-7-9-18(21,10-8-14)12-13-5-6-15(20)11-16(13)19/h5-6,11,14H,4,7-10,12,21H2,1-3H3
InChIKeyPOVLCHNYSSXHDW-UHFFFAOYSA-N
MW356.32 g/mol
LogP5.45
Rot. Bonds4

About 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine

1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine (PubChem CID 63407519) has the molecular formula C18H27BrFN and a molecular weight of 356.32 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine
PubChem CID63407519
Molecular FormulaC18H27BrFN
Molecular Weight356.32 g/mol
Exact Mass355.13
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(N)(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C18H27BrFN/c1-4-17(2,3)14-7-9-18(21,10-8-14)12-13-5-6-15(20)11-16(13)19/h5-6,11,14H,4,7-10,12,21H2,1-3H3
InChIKeyPOVLCHNYSSXHDW-UHFFFAOYSA-N
XLogP5.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclopentan-1-amine
CID 64514094
1-[(2-bromo-5-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 65147531
1-[(2-bromo-5-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63407677
1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65424452
3-(2-bromo-4-fluorophenyl)-2-cyclopropyl-N,2-dimethylpropan-1-amine
CID 83148242
1-[(5-fluoro-2-methylphenyl)methyl]-4-propylcyclohexan-1-amine
CID 105373056
1-[(3,4-dichlorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 63407520
1-(4-fluoro-2-methylphenyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 63407074
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 65415116
3-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclopentan-1-ol
CID 116539896
1-[(5-fluoro-2-methylphenyl)methyl]-4-propylcycloheptan-1-amine
CID 105373119
N-[[1-[(2-bromo-4-fluorophenyl)methyl]cyclobutyl]methyl]ethanamine
CID 65194197

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine (CID 63407519) is 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine is CCC(C)(C)C1CCC(N)(Cc2ccc(F)cc2Br)CC1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The InChIKey is POVLCHNYSSXHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrFN/c1-4-17(2,3)14-7-9-18(21,10-8-14)12-13-5-6-15(20)11-16(13)19/h5-6,11,14H,4,7-10,12,21H2,1-3H3.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine has a molecular weight of 356.32 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine is sourced from PubChem (CID 63407519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).