N-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine

C13H18BrF2NS — CID 105166720

IUPACN-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine
SMILESCCNC(c1cscc1Br)C1CCC(F)(F)CC1
InChIInChI=1S/C13H18BrF2NS/c1-2-17-12(10-7-18-8-11(10)14)9-3-5-13(15,16)6-4-9/h7-9,12,17H,2-6H2,1H3
InChIKeyOORZBIZDBNESLC-UHFFFAOYSA-N
MW338.26 g/mol
LogP4.99
Rot. Bonds4

About N-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine

N-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine (PubChem CID 105166720) has the molecular formula C13H18BrF2NS and a molecular weight of 338.26 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine
PubChem CID105166720
Molecular FormulaC13H18BrF2NS
Molecular Weight338.26 g/mol
Exact Mass337.03
IUPAC NameN-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine
SMILESCCNC(c1cscc1Br)C1CCC(F)(F)CC1
InChIInChI=1S/C13H18BrF2NS/c1-2-17-12(10-7-18-8-11(10)14)9-3-5-13(15,16)6-4-9/h7-9,12,17H,2-6H2,1H3
InChIKeyOORZBIZDBNESLC-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine
CID 105166797
N-[(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methyl]ethanamine
CID 105010508
N-[(4-bromothiophen-3-yl)-(2-methylcyclopentyl)methyl]ethanamine
CID 107189939
1-(4-bromothiophen-3-yl)-2-cyclopropyl-N-ethylpropan-1-amine
CID 105010609
N-[(2-chlorophenyl)-(4,4-difluorocyclohexyl)methyl]ethanamine
CID 105099639
4-(4-bromothiophen-3-yl)-N-ethylpentan-2-amine
CID 79602709
N-[(4-bromothiophen-3-yl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105166760
1-[(4-bromothiophen-3-yl)-(propylamino)methyl]-N,N,4-trimethylcyclohexan-1-amine
CID 79590386
N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methyl]ethanamine
CID 79602155
2-(4-bromothiophen-3-yl)-2-(ethylamino)acetonitrile
CID 130524690
N-[(4-bromothiophen-3-yl)-(1-phenylcyclopentyl)methyl]ethanamine
CID 79590126
1-(4-bromothiophen-3-yl)-1-(4-tert-butylcyclohexyl)-N-methylmethanamine
CID 79602849

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine (CID 105166720) is N-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine is CCNC(c1cscc1Br)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine?
The InChIKey is OORZBIZDBNESLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NS/c1-2-17-12(10-7-18-8-11(10)14)9-3-5-13(15,16)6-4-9/h7-9,12,17H,2-6H2,1H3.
What are the key properties of N-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine?
N-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine has a molecular weight of 338.26 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine is sourced from PubChem (CID 105166720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).