N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline

C14H17F3N2O2 — CID 107413783

IUPACN-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
SMILESCC1CCC(CNc2ccc([N+](=O)[O-])cc2C(F)(F)F)C1
InChIInChI=1S/C14H17F3N2O2/c1-9-2-3-10(6-9)8-18-13-5-4-11(19(20)21)7-12(13)14(15,16)17/h4-5,7,9-10,18H,2-3,6,8H2,1H3
InChIKeyXZVZEPIMSLRDHM-UHFFFAOYSA-N
MW302.30 g/mol
LogP4.46
Rot. Bonds4

About N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline

N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline (PubChem CID 107413783) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
PubChem CID107413783
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC NameN-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
SMILESCC1CCC(CNc2ccc([N+](=O)[O-])cc2C(F)(F)F)C1
InChIInChI=1S/C14H17F3N2O2/c1-9-2-3-10(6-9)8-18-13-5-4-11(19(20)21)7-12(13)14(15,16)17/h4-5,7,9-10,18H,2-3,6,8H2,1H3
InChIKeyXZVZEPIMSLRDHM-UHFFFAOYSA-N
XLogP4.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 54.46
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

N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 97255588
2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol
CID 133281371
2-methyl-N-[(4-methylcyclohexyl)methyl]-4-nitroaniline
CID 55224775
N-[(3-methylcyclopentyl)methyl]-5-nitropyrimidin-2-amine
CID 107414046
N-[(3-methylcyclopentyl)methyl]-4-nitropyridin-2-amine
CID 107413743
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63227270
N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine
CID 62665379
5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline
CID 107414090
N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline
CID 63540588
N-(dicyclopropylmethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 61482384
N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline
CID 54935524

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
The IUPAC name of N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline (CID 107413783) is N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline is CC1CCC(CNc2ccc([N+](=O)[O-])cc2C(F)(F)F)C1.
What is the InChIKey of N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
The InChIKey is XZVZEPIMSLRDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-9-2-3-10(6-9)8-18-13-5-4-11(19(20)21)7-12(13)14(15,16)17/h4-5,7,9-10,18H,2-3,6,8H2,1H3.
What are the key properties of N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline has a molecular weight of 302.30 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 107413783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).