N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclohexane-1-carboxamide

C13H16BrF2NOS — CID 114226335

IUPACN-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclohexane-1-carboxamide
SMILESCN(Cc1csc(Br)c1)C(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C13H16BrF2NOS/c1-17(7-9-5-11(14)19-8-9)12(18)10-3-2-4-13(15,16)6-10/h5,8,10H,2-4,6-7H2,1H3
InChIKeyWULMGHKDEKHNMV-UHFFFAOYSA-N
MW352.24 g/mol
LogP4.29
Rot. Bonds3

About N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclohexane-1-carboxamide

N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclohexane-1-carboxamide (PubChem CID 114226335) has the molecular formula C13H16BrF2NOS and a molecular weight of 352.24 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclohexane-1-carboxamide
PubChem CID114226335
Molecular FormulaC13H16BrF2NOS
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclohexane-1-carboxamide
SMILESCN(Cc1csc(Br)c1)C(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C13H16BrF2NOS/c1-17(7-9-5-11(14)19-8-9)12(18)10-3-2-4-13(15,16)6-10/h5,8,10H,2-4,6-7H2,1H3
InChIKeyWULMGHKDEKHNMV-UHFFFAOYSA-N
XLogP4.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(thiophen-3-ylmethyl)-N-(2,2,2-trifluoroethyl)cyclopentanecarboxamide
CID 49716991
N-(thiophen-3-ylmethyl)-N-(2,2,2-trifluoroethyl)cyclohexanecarboxamide
CID 49717003
2-cyclopentyl-N-(thiophen-3-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 49717004
3-cyclopentyl-N-(thiophen-3-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 49717017
2-cyclohexyl-N-(thiophen-3-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 49717018
2-propyl-N-(thiophen-3-ylmethyl)-N-(2,2,2-trifluoroethyl)pentanamide
CID 49717020
3-cyclohexyl-N-(thiophen-3-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 49717040
N-[(5-bromothiophen-3-yl)methyl]-3,3,3-trifluoro-N-methylpropanamide
CID 61394467
N-[(5-bromothiophen-3-yl)methyl]-4,4,4-trifluoro-N-methylbutanamide
CID 65711355
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 78970946
N-[(5-bromothiophen-3-yl)methyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
CID 81931443
N-[(4-bromothiophen-2-yl)methyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
CID 81931461

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclohexane-1-carboxamide (CID 114226335) is N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclohexane-1-carboxamide is CN(Cc1csc(Br)c1)C(=O)C1CCCC(F)(F)C1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclohexane-1-carboxamide?
The InChIKey is WULMGHKDEKHNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NOS/c1-17(7-9-5-11(14)19-8-9)12(18)10-3-2-4-13(15,16)6-10/h5,8,10H,2-4,6-7H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclohexane-1-carboxamide?
N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclohexane-1-carboxamide has a molecular weight of 352.24 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 114226335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).