N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine

C13H17ClF3NS — CID 43730407

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCC(NC1CCC(C(F)(F)F)CC1)c1ccc(Cl)s1
InChIInChI=1S/C13H17ClF3NS/c1-8(11-6-7-12(14)19-11)18-10-4-2-9(3-5-10)13(15,16)17/h6-10,18H,2-5H2,1H3
InChIKeyBCFONGNIDIWQKQ-UHFFFAOYSA-N
MW311.80 g/mol
LogP5.17
Rot. Bonds3

About N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine

N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 43730407) has the molecular formula C13H17ClF3NS and a molecular weight of 311.80 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
PubChem CID43730407
Molecular FormulaC13H17ClF3NS
Molecular Weight311.80 g/mol
Exact Mass311.07
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCC(NC1CCC(C(F)(F)F)CC1)c1ccc(Cl)s1
InChIInChI=1S/C13H17ClF3NS/c1-8(11-6-7-12(14)19-11)18-10-4-2-9(3-5-10)13(15,16)17/h6-10,18H,2-5H2,1H3
InChIKeyBCFONGNIDIWQKQ-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.80
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine (CID 43730407) is N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine is CC(NC1CCC(C(F)(F)F)CC1)c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is BCFONGNIDIWQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NS/c1-8(11-6-7-12(14)19-11)18-10-4-2-9(3-5-10)13(15,16)17/h6-10,18H,2-5H2,1H3.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine?
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 311.80 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 43730407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).