4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide

C15H20F2N2OS — CID 79511673

IUPAC4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C15H20F2N2OS/c16-15(17)21-13-7-5-12(6-8-13)19-14(20)11-3-1-10(9-18)2-4-11/h5-8,10-11,15H,1-4,9,18H2,(H,19,20)
InChIKeyYSPSMWMMRCZAJS-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.70
Rot. Bonds5

About 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 79511673) has the molecular formula C15H20F2N2OS and a molecular weight of 314.40 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide
PubChem CID79511673
Molecular FormulaC15H20F2N2OS
Molecular Weight314.40 g/mol
Exact Mass314.13
IUPAC Name4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C15H20F2N2OS/c16-15(17)21-13-7-5-12(6-8-13)19-14(20)11-3-1-10(9-18)2-4-11/h5-8,10-11,15H,1-4,9,18H2,(H,19,20)
InChIKeyYSPSMWMMRCZAJS-UHFFFAOYSA-N
XLogP3.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclopropanecarbonylamino)-N-[4-(difluoromethylsulfanyl)phenyl]benzamide
CID 26908479
3-amino-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119668988
N-(4-propan-2-ylsulfanylphenyl)cyclopropanecarboxamide
CID 110778678
1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134223
N-[4-(difluoromethylsulfanyl)phenyl]piperidine-3-carboxamide
CID 43698982
N-[3-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 46546603
2-amino-N-[4-(difluoromethylsulfanyl)phenyl]cyclopentane-1-carboxamide
CID 64824498
(2S,4S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120615898
(2R)-1-N,2-N-bis[4-(difluoromethylsulfanyl)phenyl]-3-methylidenecyclopropane-1,2-dicarboxamide
CID 42917162
2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103978159
2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941101
(2R)-N-[4-(difluoromethylsulfanyl)phenyl]oxolane-2-carboxamide
CID 8701259

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide (CID 79511673) is 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is YSPSMWMMRCZAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2OS/c16-15(17)21-13-7-5-12(6-8-13)19-14(20)11-3-1-10(9-18)2-4-11/h5-8,10-11,15H,1-4,9,18H2,(H,19,20).
What are the key properties of 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 314.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 79511673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).