N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline

C14H17F3N2O3 — CID 97255588

IUPACN-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline
SMILESC[C@H]1C[C@H](CNc2ccc([N+](=O)[O-])cc2C(F)(F)F)CCO1
InChIInChI=1S/C14H17F3N2O3/c1-9-6-10(4-5-22-9)8-18-13-3-2-11(19(20)21)7-12(13)14(15,16)17/h2-3,7,9-10,18H,4-6,8H2,1H3/t9-,10+/m0/s1
InChIKeyBKZCACHWVNADIW-VHSXEESVSA-N
MW318.29 g/mol
LogP3.84
Rot. Bonds4

About N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline

N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline (PubChem CID 97255588) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.29 g/mol. Its IUPAC name is N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline
PubChem CID97255588
Molecular FormulaC14H17F3N2O3
Molecular Weight318.29 g/mol
Exact Mass318.12
IUPAC NameN-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline
SMILESC[C@H]1C[C@H](CNc2ccc([N+](=O)[O-])cc2C(F)(F)F)CCO1
InChIInChI=1S/C14H17F3N2O3/c1-9-6-10(4-5-22-9)8-18-13-3-2-11(19(20)21)7-12(13)14(15,16)17/h2-3,7,9-10,18H,4-6,8H2,1H3/t9-,10+/m0/s1
InChIKeyBKZCACHWVNADIW-VHSXEESVSA-N
XLogP3.84
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 107413783
2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol
CID 133281371
N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide
CID 125136236
4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63227270
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine
CID 62665379
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
N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 60925778
trans-[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8004847
N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide
CID 125136393

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline?
The IUPAC name of N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline (CID 97255588) is N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline is C[C@H]1C[C@H](CNc2ccc([N+](=O)[O-])cc2C(F)(F)F)CCO1.
What is the InChIKey of N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline?
The InChIKey is BKZCACHWVNADIW-VHSXEESVSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-9-6-10(4-5-22-9)8-18-13-3-2-11(19(20)21)7-12(13)14(15,16)17/h2-3,7,9-10,18H,4-6,8H2,1H3/t9-,10+/m0/s1.
What are the key properties of N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline?
N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline has a molecular weight of 318.29 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 97255588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).