1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine

C13H12ClF3N2S — CID 61438246

IUPAC1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCN(Cc1ccc(Cl)s1)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C13H12ClF3N2S/c1-19(7-9-3-5-12(14)20-9)11-4-2-8(18)6-10(11)13(15,16)17/h2-6H,7,18H2,1H3
InChIKeyINAOEIXXGGXDPC-UHFFFAOYSA-N
MW320.77 g/mol
LogP4.64
Rot. Bonds3

About 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine

1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 61438246) has the molecular formula C13H12ClF3N2S and a molecular weight of 320.77 g/mol. Its IUPAC name is 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID61438246
Molecular FormulaC13H12ClF3N2S
Molecular Weight320.77 g/mol
Exact Mass320.04
IUPAC Name1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCN(Cc1ccc(Cl)s1)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C13H12ClF3N2S/c1-19(7-9-3-5-12(14)20-9)11-4-2-8(18)6-10(11)13(15,16)17/h2-6H,7,18H2,1H3
InChIKeyINAOEIXXGGXDPC-UHFFFAOYSA-N
XLogP4.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline
CID 81117412
5-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzamide
CID 61438183
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide
CID 107934643
4-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid
CID 82786044
5-N-[(5-chlorothiophen-2-yl)methyl]-5-N-methylpyridine-3,5-diamine
CID 104533337
6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-4-(trifluoromethyl)pyridin-2-amine
CID 102715602
[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorophenyl]methanol
CID 61442535
2-[4-amino-N-methyl-2-(trifluoromethyl)anilino]acetic acid
CID 62255633
2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline
CID 114054620
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78965959
(1R)-1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-5-fluorophenyl]ethanol
CID 78940158
4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide
CID 54978657

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine (CID 61438246) is 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine is CN(Cc1ccc(Cl)s1)c1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is INAOEIXXGGXDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2S/c1-19(7-9-3-5-12(14)20-9)11-4-2-8(18)6-10(11)13(15,16)17/h2-6H,7,18H2,1H3.
What are the key properties of 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 320.77 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 61438246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).