3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline

C10H7ClF3N3O4 — CID 21413083

IUPAC3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1NC1CC1
InChIInChI=1S/C10H7ClF3N3O4/c11-7-5(10(12,13)14)3-6(16(18)19)8(9(7)17(20)21)15-4-1-2-4/h3-4,15H,1-2H2
InChIKeyIKNAZTACQCFMFT-UHFFFAOYSA-N
MW325.63 g/mol
LogP3.75
Rot. Bonds4

About 3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline

3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 21413083) has the molecular formula C10H7ClF3N3O4 and a molecular weight of 325.63 g/mol. Its IUPAC name is 3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID21413083
Molecular FormulaC10H7ClF3N3O4
Molecular Weight325.63 g/mol
Exact Mass325.01
IUPAC Name3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1NC1CC1
InChIInChI=1S/C10H7ClF3N3O4/c11-7-5(10(12,13)14)3-6(16(18)19)8(9(7)17(20)21)15-4-1-2-4/h3-4,15H,1-2H2
InChIKeyIKNAZTACQCFMFT-UHFFFAOYSA-N
XLogP3.75
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.63
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21321500
3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413090
3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20571869
2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 14478865
3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile
CID 21321515
3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium
CID 90239361
4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 123421873
(1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine
CID 88907698
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
(3S)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114084
(3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114085
1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133348549

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline (CID 21413083) is 3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1NC1CC1.
What is the InChIKey of 3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is IKNAZTACQCFMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3O4/c11-7-5(10(12,13)14)3-6(16(18)19)8(9(7)17(20)21)15-4-1-2-4/h3-4,15H,1-2H2.
What are the key properties of 3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline?
3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 325.63 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 21413083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).