N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine

C14H19ClFNS — CID 114123298

IUPACN-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCC(NCc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C14H19ClFNS/c1-18-13-5-3-12(4-6-13)17-9-10-8-11(16)2-7-14(10)15/h2,7-8,12-13,17H,3-6,9H2,1H3
InChIKeyURJJPPSEHSERGD-UHFFFAOYSA-N
MW287.83 g/mol
LogP4.24
Rot. Bonds4

About N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine

N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine (PubChem CID 114123298) has the molecular formula C14H19ClFNS and a molecular weight of 287.83 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine
PubChem CID114123298
Molecular FormulaC14H19ClFNS
Molecular Weight287.83 g/mol
Exact Mass287.09
IUPAC NameN-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCC(NCc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C14H19ClFNS/c1-18-13-5-3-12(4-6-13)17-9-10-8-11(16)2-7-14(10)15/h2,7-8,12-13,17H,3-6,9H2,1H3
InChIKeyURJJPPSEHSERGD-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.83
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine
CID 114122570
4-chloro-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 102620151
4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 102616799
N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine
CID 63807534
N-[[2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 102615167
N-[4-(2-chloro-5-fluorophenyl)-2-methylbutyl]cyclopropanamine
CID 102620479
N-[(2-chloro-5-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 102615642
N-[(2-chloro-5-fluorophenyl)methyl]-2,2-diethyloxan-4-amine
CID 102615898
N-[[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine
CID 63807461
N-[[2-(4-chloro-3-methylphenoxy)-5-fluorophenyl]methyl]cyclopropanamine
CID 43314070
N-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 65316304
N-[(2-chloro-4-fluorophenyl)methyl]cyclohexanamine
CID 28565044

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine (CID 114123298) is N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine is CSC1CCC(NCc2cc(F)ccc2Cl)CC1.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine?
The InChIKey is URJJPPSEHSERGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNS/c1-18-13-5-3-12(4-6-13)17-9-10-8-11(16)2-7-14(10)15/h2,7-8,12-13,17H,3-6,9H2,1H3.
What are the key properties of N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine?
N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine has a molecular weight of 287.83 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 114123298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).