N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline

C18H14ClF3N4O2 — CID 25358543

IUPACN-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCn1ccnc1[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClF3N4O2/c1-25-9-8-23-17(25)16(11-2-5-13(19)6-3-11)24-14-7-4-12(18(20,21)22)10-15(14)26(27)28/h2-10,16,24H,1H3/t16-/m1/s1
InChIKeyUEWSWNFDXNOKNG-MRXNPFEDSA-N
MW410.78 g/mol
LogP5.20
Rot. Bonds5

About N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline

N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 25358543) has the molecular formula C18H14ClF3N4O2 and a molecular weight of 410.78 g/mol. Its IUPAC name is N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID25358543
Molecular FormulaC18H14ClF3N4O2
Molecular Weight410.78 g/mol
Exact Mass410.08
IUPAC NameN-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCn1ccnc1[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClF3N4O2/c1-25-9-8-23-17(25)16(11-2-5-13(19)6-3-11)24-14-7-4-12(18(20,21)22)10-15(14)26(27)28/h2-10,16,24H,1H3/t16-/m1/s1
InChIKeyUEWSWNFDXNOKNG-MRXNPFEDSA-N
XLogP5.20
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.78
LogP ≤ 55.20
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

4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 25372695
5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 41082791
[4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 24541699
[4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 134032227
2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 25367813
4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 25390637
N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541758
2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline
CID 40714525
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 27034834
N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541736
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 24541735
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6007515

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline (CID 25358543) is N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline is Cn1ccnc1[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is UEWSWNFDXNOKNG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2/c1-25-9-8-23-17(25)16(11-2-5-13(19)6-3-11)24-14-7-4-12(18(20,21)22)10-15(14)26(27)28/h2-10,16,24H,1H3/t16-/m1/s1.
What are the key properties of N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 410.78 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 25358543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).