N-[(1R)-1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline

C18H16BrF3N2O2 — CID 12001054

IUPACN-[(1R)-1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline
SMILESC=CCN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrF3N2O2/c1-3-10-23(12(2)13-4-6-14(19)7-5-13)15-8-9-17(24(25)26)16(11-15)18(20,21)22/h3-9,11-12H,1,10H2,2H3/t12-/m1/s1
InChIKeyRVAITMULVRFROL-GFCCVEGCSA-N
MW429.24 g/mol
LogP6.13
Rot. Bonds6

About N-[(1R)-1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline

N-[(1R)-1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline (PubChem CID 12001054) has the molecular formula C18H16BrF3N2O2 and a molecular weight of 429.24 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline
PubChem CID12001054
Molecular FormulaC18H16BrF3N2O2
Molecular Weight429.24 g/mol
Exact Mass428.03
IUPAC NameN-[(1R)-1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline
SMILESC=CCN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrF3N2O2/c1-3-10-23(12(2)13-4-6-14(19)7-5-13)15-8-9-17(24(25)26)16(11-15)18(20,21)22/h3-9,11-12H,1,10H2,2H3/t12-/m1/s1
InChIKeyRVAITMULVRFROL-GFCCVEGCSA-N
XLogP6.13
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.24
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline
CID 73174643
(1R)-N-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
CID 165351611
N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 12896998
2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol
CID 61233656
3-(4-bromophenoxy)-2-methylpropanal;4-nitro-3-(trifluoromethyl)aniline
CID 143036868
4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 63201107
2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline
CID 88624844
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 124507305
N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 63925101
4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
CID 119015946
1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone
CID 110823652

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline (CID 12001054) is N-[(1R)-1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline is C=CCN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@H](C)c1ccc(Br)cc1.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline?
The InChIKey is RVAITMULVRFROL-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16BrF3N2O2/c1-3-10-23(12(2)13-4-6-14(19)7-5-13)15-8-9-17(24(25)26)16(11-15)18(20,21)22/h3-9,11-12H,1,10H2,2H3/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline?
N-[(1R)-1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline has a molecular weight of 429.24 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 12001054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).