3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide

C14H18BrFN2O — CID 71967391

IUPAC3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCCC(NCc2cc(F)ccc2Br)C1
InChIInChI=1S/C14H18BrFN2O/c15-13-5-4-11(16)6-10(13)8-18-12-3-1-2-9(7-12)14(17)19/h4-6,9,12,18H,1-3,7-8H2,(H2,17,19)
InChIKeySYAVMTSBIDGSMN-UHFFFAOYSA-N
MW329.21 g/mol
LogP2.72
Rot. Bonds4

About 3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide

3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide (PubChem CID 71967391) has the molecular formula C14H18BrFN2O and a molecular weight of 329.21 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide
PubChem CID71967391
Molecular FormulaC14H18BrFN2O
Molecular Weight329.21 g/mol
Exact Mass328.06
IUPAC Name3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCCC(NCc2cc(F)ccc2Br)C1
InChIInChI=1S/C14H18BrFN2O/c15-13-5-4-11(16)6-10(13)8-18-12-3-1-2-9(7-12)14(17)19/h4-6,9,12,18H,1-3,7-8H2,(H2,17,19)
InChIKeySYAVMTSBIDGSMN-UHFFFAOYSA-N
XLogP2.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810202
4-[(2-bromo-5-fluorophenyl)methylamino]piperidine-1-carboxamide
CID 54902697
3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 66155503
N-[(2-bromo-5-fluorophenyl)methyl]spiro[4.5]decan-8-amine
CID 114817509
N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine
CID 64746999
(3S)-1-N-[(2-bromo-5-fluorophenyl)methyl]pyrrolidine-1,3-dicarboxamide
CID 94650729
(3R)-1-N-[(2-bromo-5-fluorophenyl)methyl]pyrrolidine-1,3-dicarboxamide
CID 94650730
N-[(2-bromo-5-fluorophenyl)methyl]cyclopent-3-en-1-amine
CID 115777600
N-[(2,5-dibromophenyl)methyl]cyclobutanamine
CID 130682714
N-[(2-bromo-5-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63452721
N-[(2-bromo-5-fluorophenyl)methyl]-3-(cyclopropylamino)propanamide
CID 54902470
2-[(cyclobutylamino)methyl]-5-fluorophenol
CID 117220815

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide?
The IUPAC name of 3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide (CID 71967391) is 3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide?
The canonical SMILES for 3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide is NC(=O)C1CCCC(NCc2cc(F)ccc2Br)C1.
What is the InChIKey of 3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide?
The InChIKey is SYAVMTSBIDGSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O/c15-13-5-4-11(16)6-10(13)8-18-12-3-1-2-9(7-12)14(17)19/h4-6,9,12,18H,1-3,7-8H2,(H2,17,19).
What are the key properties of 3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide?
3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide has a molecular weight of 329.21 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 71967391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).