N-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline

C20H27F3N2O2 — CID 145280080

IUPACN-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline
SMILESC/C=C(/c1ccc(N(CC(C)C)C2CCCCC2)c([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C20H27F3N2O2/c1-4-17(20(21,22)23)15-10-11-18(19(12-15)25(26)27)24(13-14(2)3)16-8-6-5-7-9-16/h4,10-12,14,16H,5-9,13H2,1-3H3/b17-4-
InChIKeyGZVKIMGHHLASKB-INGKJJEOSA-N
MW384.44 g/mol
LogP6.36
Rot. Bonds6

About N-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline

N-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline (PubChem CID 145280080) has the molecular formula C20H27F3N2O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is N-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline.

Molecular Properties

Compound NameN-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline
PubChem CID145280080
Molecular FormulaC20H27F3N2O2
Molecular Weight384.44 g/mol
Exact Mass384.20
IUPAC NameN-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline
SMILESC/C=C(/c1ccc(N(CC(C)C)C2CCCCC2)c([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C20H27F3N2O2/c1-4-17(20(21,22)23)15-10-11-18(19(12-15)25(26)27)24(13-14(2)3)16-8-6-5-7-9-16/h4,10-12,14,16H,5-9,13H2,1-3H3/b17-4-
InChIKeyGZVKIMGHHLASKB-INGKJJEOSA-N
XLogP6.36
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline
CID 135171635
4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone
CID 43541256
N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine
CID 145351291
1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
CID 43614140
2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline
CID 107084626
(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 63372699
N-cyclohexyl-N-ethyl-2,4-dinitroaniline
CID 9282678
N-cyclohexyl-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 2921239
1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone
CID 102846752
tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate
CID 135157941
methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-nitrophenyl]pentanoate
CID 122586241

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline?
The IUPAC name of N-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline (CID 145280080) is N-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline.
What is the SMILES notation for N-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline?
The canonical SMILES for N-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline is C/C=C(/c1ccc(N(CC(C)C)C2CCCCC2)c([N+](=O)[O-])c1)C(F)(F)F.
What is the InChIKey of N-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline?
The InChIKey is GZVKIMGHHLASKB-INGKJJEOSA-N. The full InChI is InChI=1S/C20H27F3N2O2/c1-4-17(20(21,22)23)15-10-11-18(19(12-15)25(26)27)24(13-14(2)3)16-8-6-5-7-9-16/h4,10-12,14,16H,5-9,13H2,1-3H3/b17-4-.
What are the key properties of N-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline?
N-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline has a molecular weight of 384.44 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline is sourced from PubChem (CID 145280080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).