N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline

C11H11F3N2O2 — CID 11391299

IUPACN-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCC2CC2)cc1C(F)(F)F
InChIInChI=1S/C11H11F3N2O2/c12-11(13,14)9-5-8(15-6-7-1-2-7)3-4-10(9)16(17)18/h3-5,7,15H,1-2,6H2
InChIKeyDPQBTLQUQQQGQZ-UHFFFAOYSA-N
MW260.21 g/mol
LogP3.44
Rot. Bonds4

About N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline

N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline (PubChem CID 11391299) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.21 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
PubChem CID11391299
Molecular FormulaC11H11F3N2O2
Molecular Weight260.21 g/mol
Exact Mass260.08
IUPAC NameN-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCC2CC2)cc1C(F)(F)F
InChIInChI=1S/C11H11F3N2O2/c12-11(13,14)9-5-8(15-6-7-1-2-7)3-4-10(9)16(17)18/h3-5,7,15H,1-2,6H2
InChIKeyDPQBTLQUQQQGQZ-UHFFFAOYSA-N
XLogP3.44
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 80563784
4-nitro-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62539886
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide
CID 87179646
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 115301528
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol
CID 103990432
N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 112768255
4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 22501934
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 60658945
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline (CID 11391299) is N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline is O=[N+]([O-])c1ccc(NCC2CC2)cc1C(F)(F)F.
What is the InChIKey of N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is DPQBTLQUQQQGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c12-11(13,14)9-5-8(15-6-7-1-2-7)3-4-10(9)16(17)18/h3-5,7,15H,1-2,6H2.
What are the key properties of N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline?
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 260.21 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 11391299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).