2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline

C12H10Cl2F3N3 — CID 43217289

IUPAC2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCn1c(Cl)cnc1CNc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H10Cl2F3N3/c1-20-10(14)5-19-11(20)6-18-9-4-7(12(15,16)17)2-3-8(9)13/h2-5,18H,6H2,1H3
InChIKeySOYSWORSAYKMDO-UHFFFAOYSA-N
MW324.13 g/mol
LogP4.36
Rot. Bonds3

About 2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline

2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 43217289) has the molecular formula C12H10Cl2F3N3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID43217289
Molecular FormulaC12H10Cl2F3N3
Molecular Weight324.13 g/mol
Exact Mass323.02
IUPAC Name2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCn1c(Cl)cnc1CNc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H10Cl2F3N3/c1-20-10(14)5-19-11(20)6-18-9-4-7(12(15,16)17)2-3-8(9)13/h2-5,18H,6H2,1H3
InChIKeySOYSWORSAYKMDO-UHFFFAOYSA-N
XLogP4.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline
CID 28600255
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 60702101
2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 63667105
2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline
CID 103000500
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-iodo-2-methylaniline
CID 113219307
2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 28542855
2-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 102830020
2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 63417776
2-chloro-N-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 43312527
2-chloro-N-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)aniline
CID 29285978
4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile
CID 64917508
N-[(5-bromofuran-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline
CID 28543316

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline (CID 43217289) is 2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline is Cn1c(Cl)cnc1CNc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is SOYSWORSAYKMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2F3N3/c1-20-10(14)5-19-11(20)6-18-9-4-7(12(15,16)17)2-3-8(9)13/h2-5,18H,6H2,1H3.
What are the key properties of 2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline?
2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 324.13 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 43217289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).