N-[(3-bromothiophen-2-yl)methyl]-1-(3,3-difluorocyclohexyl)methanamine

C12H16BrF2NS — CID 114223869

IUPACN-[(3-bromothiophen-2-yl)methyl]-1-(3,3-difluorocyclohexyl)methanamine
SMILESFC1(F)CCCC(CNCc2sccc2Br)C1
InChIInChI=1S/C12H16BrF2NS/c13-10-3-5-17-11(10)8-16-7-9-2-1-4-12(14,15)6-9/h3,5,9,16H,1-2,4,6-8H2
InChIKeyMTKZZFBWVPVVHA-UHFFFAOYSA-N
MW324.23 g/mol
LogP4.43
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)methyl]-1-(3,3-difluorocyclohexyl)methanamine

N-[(3-bromothiophen-2-yl)methyl]-1-(3,3-difluorocyclohexyl)methanamine (PubChem CID 114223869) has the molecular formula C12H16BrF2NS and a molecular weight of 324.23 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-1-(3,3-difluorocyclohexyl)methanamine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-1-(3,3-difluorocyclohexyl)methanamine
PubChem CID114223869
Molecular FormulaC12H16BrF2NS
Molecular Weight324.23 g/mol
Exact Mass323.02
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-1-(3,3-difluorocyclohexyl)methanamine
SMILESFC1(F)CCCC(CNCc2sccc2Br)C1
InChIInChI=1S/C12H16BrF2NS/c13-10-3-5-17-11(10)8-16-7-9-2-1-4-12(14,15)6-9/h3,5,9,16H,1-2,4,6-8H2
InChIKeyMTKZZFBWVPVVHA-UHFFFAOYSA-N
XLogP4.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromothiophen-2-yl)methyl]-1-(4-chlorocyclohexyl)methanamine
CID 106123711
N-[(3-bromophenyl)methyl]-1-(3,3-difluorocyclohexyl)methanamine
CID 114223764
4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1-cyclopropylpyrrolidin-2-one
CID 154743790
1-[(3-bromothiophen-2-yl)methyl]-3-cyclopropylcyclohexan-1-ol
CID 65154109
N-[(3-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 104917199
4-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclopropyl]aniline
CID 112558192
N-[(3-bromothiophen-2-yl)methyl]cyclooctanamine
CID 63488961
4-[[(3-bromothiophen-2-yl)methylamino]methyl]-2,3,3-trimethylcyclohexan-1-amine
CID 102627967
1-(3-bromothiophen-2-yl)-N-[(2-ethylpyrrolidin-2-yl)methyl]methanamine
CID 83072733
2-[1-(aminomethyl)cyclobutyl]-N-[(3-bromothiophen-2-yl)methyl]ethanamine
CID 81171043
3-[[(3,3-difluorocyclohexyl)methylamino]methyl]cyclopentan-1-ol
CID 114224003
1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224634

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1-(3,3-difluorocyclohexyl)methanamine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1-(3,3-difluorocyclohexyl)methanamine (CID 114223869) is N-[(3-bromothiophen-2-yl)methyl]-1-(3,3-difluorocyclohexyl)methanamine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-1-(3,3-difluorocyclohexyl)methanamine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-1-(3,3-difluorocyclohexyl)methanamine is FC1(F)CCCC(CNCc2sccc2Br)C1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-1-(3,3-difluorocyclohexyl)methanamine?
The InChIKey is MTKZZFBWVPVVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NS/c13-10-3-5-17-11(10)8-16-7-9-2-1-4-12(14,15)6-9/h3,5,9,16H,1-2,4,6-8H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-1-(3,3-difluorocyclohexyl)methanamine?
N-[(3-bromothiophen-2-yl)methyl]-1-(3,3-difluorocyclohexyl)methanamine has a molecular weight of 324.23 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-1-(3,3-difluorocyclohexyl)methanamine is sourced from PubChem (CID 114223869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).