3-[4-amino-2-(difluoromethyl)anilino]-4-methoxybutan-1-ol

C12H18F2N2O2 — CID 106153624

IUPAC3-[4-amino-2-(difluoromethyl)anilino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)Nc1ccc(N)cc1C(F)F
InChIInChI=1S/C12H18F2N2O2/c1-18-7-9(4-5-17)16-11-3-2-8(15)6-10(11)12(13)14/h2-3,6,9,12,16-17H,4-5,7,15H2,1H3
InChIKeyUFOPEOCXYGUBNH-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.02
Rot. Bonds7

About 3-[4-amino-2-(difluoromethyl)anilino]-4-methoxybutan-1-ol

3-[4-amino-2-(difluoromethyl)anilino]-4-methoxybutan-1-ol (PubChem CID 106153624) has the molecular formula C12H18F2N2O2 and a molecular weight of 260.28 g/mol. Its IUPAC name is 3-[4-amino-2-(difluoromethyl)anilino]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-[4-amino-2-(difluoromethyl)anilino]-4-methoxybutan-1-ol
PubChem CID106153624
Molecular FormulaC12H18F2N2O2
Molecular Weight260.28 g/mol
Exact Mass260.13
IUPAC Name3-[4-amino-2-(difluoromethyl)anilino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)Nc1ccc(N)cc1C(F)F
InChIInChI=1S/C12H18F2N2O2/c1-18-7-9(4-5-17)16-11-3-2-8(15)6-10(11)12(13)14/h2-3,6,9,12,16-17H,4-5,7,15H2,1H3
InChIKeyUFOPEOCXYGUBNH-UHFFFAOYSA-N
XLogP2.02
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol
CID 65310224
3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile
CID 106158221
4-amino-3-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzamide
CID 106153852
3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162697
3-[(8-aminoisoquinolin-5-yl)amino]-4-methoxybutan-1-ol
CID 106154113
2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162699
2-(4-aminoanilino)-3-methoxypropan-1-ol
CID 106183923
3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol
CID 106157577
5-amino-2-(1-methoxypentan-2-ylamino)-N-methylbenzenesulfonamide
CID 103287104
3-[(5-amino-3-chloro-2-pyridinyl)amino]-4-methoxybutan-1-ol
CID 106153927
2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 114152202
3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol
CID 106153751

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-(difluoromethyl)anilino]-4-methoxybutan-1-ol?
The IUPAC name of 3-[4-amino-2-(difluoromethyl)anilino]-4-methoxybutan-1-ol (CID 106153624) is 3-[4-amino-2-(difluoromethyl)anilino]-4-methoxybutan-1-ol.
What is the SMILES notation for 3-[4-amino-2-(difluoromethyl)anilino]-4-methoxybutan-1-ol?
The canonical SMILES for 3-[4-amino-2-(difluoromethyl)anilino]-4-methoxybutan-1-ol is COCC(CCO)Nc1ccc(N)cc1C(F)F.
What is the InChIKey of 3-[4-amino-2-(difluoromethyl)anilino]-4-methoxybutan-1-ol?
The InChIKey is UFOPEOCXYGUBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O2/c1-18-7-9(4-5-17)16-11-3-2-8(15)6-10(11)12(13)14/h2-3,6,9,12,16-17H,4-5,7,15H2,1H3.
What are the key properties of 3-[4-amino-2-(difluoromethyl)anilino]-4-methoxybutan-1-ol?
3-[4-amino-2-(difluoromethyl)anilino]-4-methoxybutan-1-ol has a molecular weight of 260.28 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-(difluoromethyl)anilino]-4-methoxybutan-1-ol is sourced from PubChem (CID 106153624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).