2-chloro-N-[(3-methylphenyl)methylideneamino]-5-(trifluoromethyl)aniline

C15H12ClF3N2 — CID 3532442

IUPAC2-chloro-N-[(3-methylphenyl)methylideneamino]-5-(trifluoromethyl)aniline
SMILESCc1cccc(C=NNc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C15H12ClF3N2/c1-10-3-2-4-11(7-10)9-20-21-14-8-12(15(17,18)19)5-6-13(14)16/h2-9,21H,1H3
InChIKeyMNFABIGIBPFYNQ-UHFFFAOYSA-N
MW312.72 g/mol
LogP5.11
Rot. Bonds3

About 2-chloro-N-[(3-methylphenyl)methylideneamino]-5-(trifluoromethyl)aniline

2-chloro-N-[(3-methylphenyl)methylideneamino]-5-(trifluoromethyl)aniline (PubChem CID 3532442) has the molecular formula C15H12ClF3N2 and a molecular weight of 312.72 g/mol. Its IUPAC name is 2-chloro-N-[(3-methylphenyl)methylideneamino]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(3-methylphenyl)methylideneamino]-5-(trifluoromethyl)aniline
PubChem CID3532442
Molecular FormulaC15H12ClF3N2
Molecular Weight312.72 g/mol
Exact Mass312.06
IUPAC Name2-chloro-N-[(3-methylphenyl)methylideneamino]-5-(trifluoromethyl)aniline
SMILESCc1cccc(C=NNc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C15H12ClF3N2/c1-10-3-2-4-11(7-10)9-20-21-14-8-12(15(17,18)19)5-6-13(14)16/h2-9,21H,1H3
InChIKeyMNFABIGIBPFYNQ-UHFFFAOYSA-N
XLogP5.11
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.72
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methylphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841664
2-chloro-N-[(Z)-pyridin-2-ylmethylideneamino]-5-(trifluoromethyl)aniline
CID 6015562
2-[[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 4688997
2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 28542855
4-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 110841790
2-[[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-4-methoxyphenol
CID 3287632
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(3-methoxyphenyl)methylideneamino]oxamide
CID 4166909
6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 110511816
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4053036
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenoxy)propanamide
CID 8012046
5-chloro-4-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 2790382
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]propanediamide
CID 108945653

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-methylphenyl)methylideneamino]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[(3-methylphenyl)methylideneamino]-5-(trifluoromethyl)aniline (CID 3532442) is 2-chloro-N-[(3-methylphenyl)methylideneamino]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[(3-methylphenyl)methylideneamino]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[(3-methylphenyl)methylideneamino]-5-(trifluoromethyl)aniline is Cc1cccc(C=NNc2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[(3-methylphenyl)methylideneamino]-5-(trifluoromethyl)aniline?
The InChIKey is MNFABIGIBPFYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2/c1-10-3-2-4-11(7-10)9-20-21-14-8-12(15(17,18)19)5-6-13(14)16/h2-9,21H,1H3.
What are the key properties of 2-chloro-N-[(3-methylphenyl)methylideneamino]-5-(trifluoromethyl)aniline?
2-chloro-N-[(3-methylphenyl)methylideneamino]-5-(trifluoromethyl)aniline has a molecular weight of 312.72 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-methylphenyl)methylideneamino]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 3532442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).