N-[(4-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine

C8H9ClF3NS — CID 79427370

IUPACN-[(4-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESFC(F)(F)CCNCc1cc(Cl)cs1
InChIInChI=1S/C8H9ClF3NS/c9-6-3-7(14-5-6)4-13-2-1-8(10,11)12/h3,5,13H,1-2,4H2
InChIKeyWVZVZJXREAVPRW-UHFFFAOYSA-N
MW243.68 g/mol
LogP3.44
Rot. Bonds4

About N-[(4-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine

N-[(4-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 79427370) has the molecular formula C8H9ClF3NS and a molecular weight of 243.68 g/mol. Its IUPAC name is N-[(4-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID79427370
Molecular FormulaC8H9ClF3NS
Molecular Weight243.68 g/mol
Exact Mass243.01
IUPAC NameN-[(4-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESFC(F)(F)CCNCc1cc(Cl)cs1
InChIInChI=1S/C8H9ClF3NS/c9-6-3-7(14-5-6)4-13-2-1-8(10,11)12/h3,5,13H,1-2,4H2
InChIKeyWVZVZJXREAVPRW-UHFFFAOYSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.68
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(Prop-2-en-1-yl)(thiophen-2-ylmethyl)amine
CID 2560646
((5-Chlorothiophen-2-yl)methyl)(ethyl)amine
CID 2450168
1-[(5-Chlorothiophen-2-yl)methyl]piperazine
CID 2455012
[(5-Chlorothiophen-2-yl)methyl](methyl)amine
CID 2564750
2-(5-Chloro-2-thienyl)pyrrolidine
CID 4305829
(4-Chlorothiophen-2-yl)methanamine
CID 22612083
((5-Chlorothiophen-2-yl)methyl)(2-methylpropyl)amine
CID 28566255
2-(3-Chlorothiophen-2-yl)pyrrolidine
CID 55271649
(4-Chlorothiophen-2-yl)methanamine hydrochloride
CID 91659085
[(4-Chlorothiophen-2-yl)methyl](methyl)amine hydrochloride
CID 139033666
2-fluoro-N-(thiophen-2-ylmethyl)ethanamine
CID 57126616
1,1,1-trifluoro-N-(thiophen-2-ylmethyl)methanamine
CID 175336002

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine (CID 79427370) is N-[(4-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[(4-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[(4-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine is FC(F)(F)CCNCc1cc(Cl)cs1.
What is the InChIKey of N-[(4-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is WVZVZJXREAVPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3NS/c9-6-3-7(14-5-6)4-13-2-1-8(10,11)12/h3,5,13H,1-2,4H2.
What are the key properties of N-[(4-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
N-[(4-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 243.68 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 79427370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).