4-(aminomethyl)-3-fluoro-N-[2-(trifluoromethyl)phenyl]aniline;(3S)-3-aminooxolane-3-carboxylic acid

C19H21F4N3O3 — CID 171932911

IUPAC4-(aminomethyl)-3-fluoro-N-[2-(trifluoromethyl)phenyl]aniline;(3S)-3-aminooxolane-3-carboxylic acid
SMILESNCc1ccc(Nc2ccccc2C(F)(F)F)cc1F.N[C@@]1(C(=O)O)CCOC1
InChIInChI=1S/C14H12F4N2.C5H9NO3/c15-12-7-10(6-5-9(12)8-19)20-13-4-2-1-3-11(13)14(16,17)18;6-5(4(7)8)1-2-9-3-5/h1-7,20H,8,19H2;1-3,6H2,(H,7,8)/t;5-/m.0/s1
InChIKeySYKNDJAODCOHAE-ZSCHJXSPSA-N
MW415.39 g/mol
LogP3.24
Rot. Bonds4

About 4-(aminomethyl)-3-fluoro-N-[2-(trifluoromethyl)phenyl]aniline;(3S)-3-aminooxolane-3-carboxylic acid

4-(aminomethyl)-3-fluoro-N-[2-(trifluoromethyl)phenyl]aniline;(3S)-3-aminooxolane-3-carboxylic acid (PubChem CID 171932911) has the molecular formula C19H21F4N3O3 and a molecular weight of 415.39 g/mol. Its IUPAC name is 4-(aminomethyl)-3-fluoro-N-[2-(trifluoromethyl)phenyl]aniline;(3S)-3-aminooxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)-3-fluoro-N-[2-(trifluoromethyl)phenyl]aniline;(3S)-3-aminooxolane-3-carboxylic acid
PubChem CID171932911
Molecular FormulaC19H21F4N3O3
Molecular Weight415.39 g/mol
Exact Mass415.15
IUPAC Name4-(aminomethyl)-3-fluoro-N-[2-(trifluoromethyl)phenyl]aniline;(3S)-3-aminooxolane-3-carboxylic acid
SMILESNCc1ccc(Nc2ccccc2C(F)(F)F)cc1F.N[C@@]1(C(=O)O)CCOC1
InChIInChI=1S/C14H12F4N2.C5H9NO3/c15-12-7-10(6-5-9(12)8-19)20-13-4-2-1-3-11(13)14(16,17)18;6-5(4(7)8)1-2-9-3-5/h1-7,20H,8,19H2;1-3,6H2,(H,7,8)/t;5-/m.0/s1
InChIKeySYKNDJAODCOHAE-ZSCHJXSPSA-N
XLogP3.24
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-amino-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 66617106
3-amino-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxetane-3-carboxamide
CID 59496251
4-amino-N-[2-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 115293483
4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 115294569
4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid
CID 103869180
4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid
CID 78969335
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]oxolane-3-carboxamide
CID 65485523
1-(3-aminooxolan-3-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 114863389
2-chloro-5-[2-(trifluoromethyl)anilino]benzoic acid
CID 63500586
5-amino-N-[3-[[3-fluoro-5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
CID 67542852
[(3S)-3-[(3-methoxybenzoyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate
CID 66616755
(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[2-fluoro-4-[2-fluoro-6-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 149355577

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-fluoro-N-[2-(trifluoromethyl)phenyl]aniline;(3S)-3-aminooxolane-3-carboxylic acid?
The IUPAC name of 4-(aminomethyl)-3-fluoro-N-[2-(trifluoromethyl)phenyl]aniline;(3S)-3-aminooxolane-3-carboxylic acid (CID 171932911) is 4-(aminomethyl)-3-fluoro-N-[2-(trifluoromethyl)phenyl]aniline;(3S)-3-aminooxolane-3-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)-3-fluoro-N-[2-(trifluoromethyl)phenyl]aniline;(3S)-3-aminooxolane-3-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)-3-fluoro-N-[2-(trifluoromethyl)phenyl]aniline;(3S)-3-aminooxolane-3-carboxylic acid is NCc1ccc(Nc2ccccc2C(F)(F)F)cc1F.N[C@@]1(C(=O)O)CCOC1.
What is the InChIKey of 4-(aminomethyl)-3-fluoro-N-[2-(trifluoromethyl)phenyl]aniline;(3S)-3-aminooxolane-3-carboxylic acid?
The InChIKey is SYKNDJAODCOHAE-ZSCHJXSPSA-N. The full InChI is InChI=1S/C14H12F4N2.C5H9NO3/c15-12-7-10(6-5-9(12)8-19)20-13-4-2-1-3-11(13)14(16,17)18;6-5(4(7)8)1-2-9-3-5/h1-7,20H,8,19H2;1-3,6H2,(H,7,8)/t;5-/m.0/s1.
What are the key properties of 4-(aminomethyl)-3-fluoro-N-[2-(trifluoromethyl)phenyl]aniline;(3S)-3-aminooxolane-3-carboxylic acid?
4-(aminomethyl)-3-fluoro-N-[2-(trifluoromethyl)phenyl]aniline;(3S)-3-aminooxolane-3-carboxylic acid has a molecular weight of 415.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-fluoro-N-[2-(trifluoromethyl)phenyl]aniline;(3S)-3-aminooxolane-3-carboxylic acid is sourced from PubChem (CID 171932911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).