4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid

C19H21F2NO3 — CID 122036120

IUPAC4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid
SMILESCC(CCc1ccc(OC(F)F)cc1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H21F2NO3/c1-13(22-12-15-4-8-16(9-5-15)18(23)24)2-3-14-6-10-17(11-7-14)25-19(20)21/h4-11,13,19,22H,2-3,12H2,1H3,(H,23,24)
InChIKeyAWIBZPJMVDWYNF-UHFFFAOYSA-N
MW349.38 g/mol
LogP4.10
Rot. Bonds9

About 4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid

4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid (PubChem CID 122036120) has the molecular formula C19H21F2NO3 and a molecular weight of 349.38 g/mol. Its IUPAC name is 4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid
PubChem CID122036120
Molecular FormulaC19H21F2NO3
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid
SMILESCC(CCc1ccc(OC(F)F)cc1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H21F2NO3/c1-13(22-12-15-4-8-16(9-5-15)18(23)24)2-3-14-6-10-17(11-7-14)25-19(20)21/h4-11,13,19,22H,2-3,12H2,1H3,(H,23,24)
InChIKeyAWIBZPJMVDWYNF-UHFFFAOYSA-N
XLogP4.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[[4-(difluoromethoxy)phenyl]methylamino]butyl]phenol
CID 119122210
2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid
CID 43247467
4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid
CID 60782859
4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine
CID 43185229
N-[[4-(difluoromethoxy)phenyl]methyl]pentan-2-amine
CID 43177714
4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
CID 64605268
4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid
CID 122036055
N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine
CID 115896886
N-[[4-(difluoromethoxy)phenyl]methyl]-4-(furan-2-yl)butan-2-amine
CID 43182373
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7290998
4-[[4-(4-hydroxyphenyl)butan-2-ylamino]methyl]benzamide
CID 119122196
2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid
CID 17211434

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid?
The IUPAC name of 4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid (CID 122036120) is 4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid is CC(CCc1ccc(OC(F)F)cc1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid?
The InChIKey is AWIBZPJMVDWYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO3/c1-13(22-12-15-4-8-16(9-5-15)18(23)24)2-3-14-6-10-17(11-7-14)25-19(20)21/h4-11,13,19,22H,2-3,12H2,1H3,(H,23,24).
What are the key properties of 4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid?
4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid has a molecular weight of 349.38 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid is sourced from PubChem (CID 122036120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).