N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine

C14H19BrFNS — CID 113237893

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCCC(NCc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C14H19BrFNS/c1-18-12-4-2-3-11(8-12)17-9-10-5-6-14(16)13(15)7-10/h5-7,11-12,17H,2-4,8-9H2,1H3
InChIKeyUEGVZIYHRCNMLH-UHFFFAOYSA-N
MW332.28 g/mol
LogP4.35
Rot. Bonds4

About N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine

N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine (PubChem CID 113237893) has the molecular formula C14H19BrFNS and a molecular weight of 332.28 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
PubChem CID113237893
Molecular FormulaC14H19BrFNS
Molecular Weight332.28 g/mol
Exact Mass331.04
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCCC(NCc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C14H19BrFNS/c1-18-12-4-2-3-11(8-12)17-9-10-5-6-14(16)13(15)7-10/h5-7,11-12,17H,2-4,8-9H2,1H3
InChIKeyUEGVZIYHRCNMLH-UHFFFAOYSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-difluoro-4-[[(3-methylsulfanylcyclohexyl)amino]methyl]phenol
CID 103735291
N-[(4-ethylphenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103675931
N-[(3-chloro-4-methylphenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 114122241
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylcyclobutan-1-amine
CID 115671512
N-[(3-bromo-4-fluorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 28551294
N-[(3-bromo-4-fluorophenyl)methyl]-2-methylcyclopropan-1-amine
CID 62397492
N-[(5-bromofuran-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103527317
3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81441131
2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol
CID 113251438
N-[(2,6-dimethylphenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103908817
N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79861703
N-[(3,4-difluorophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 103702377

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine (CID 113237893) is N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine is CSC1CCCC(NCc2ccc(F)c(Br)c2)C1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine?
The InChIKey is UEGVZIYHRCNMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNS/c1-18-12-4-2-3-11(8-12)17-9-10-5-6-14(16)13(15)7-10/h5-7,11-12,17H,2-4,8-9H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine has a molecular weight of 332.28 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 113237893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).