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

C13H20F2N2O — CID 112737551

IUPAC1-[2-amino-4-(difluoromethyl)anilino]-4-methylpentan-2-ol
SMILESCC(C)CC(O)CNc1ccc(C(F)F)cc1N
InChIInChI=1S/C13H20F2N2O/c1-8(2)5-10(18)7-17-12-4-3-9(13(14)15)6-11(12)16/h3-4,6,8,10,13,17-18H,5,7,16H2,1-2H3
InChIKeyAFOJTEGXBMNGCE-UHFFFAOYSA-N
MW258.31 g/mol
LogP3.03
Rot. Bonds6

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

1-[2-amino-4-(difluoromethyl)anilino]-4-methylpentan-2-ol (PubChem CID 112737551) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-[2-amino-4-(difluoromethyl)anilino]-4-methylpentan-2-ol.

Molecular Properties

Compound Name1-[2-amino-4-(difluoromethyl)anilino]-4-methylpentan-2-ol
PubChem CID112737551
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name1-[2-amino-4-(difluoromethyl)anilino]-4-methylpentan-2-ol
SMILESCC(C)CC(O)CNc1ccc(C(F)F)cc1N
InChIInChI=1S/C13H20F2N2O/c1-8(2)5-10(18)7-17-12-4-3-9(13(14)15)6-11(12)16/h3-4,6,8,10,13,17-18H,5,7,16H2,1-2H3
InChIKeyAFOJTEGXBMNGCE-UHFFFAOYSA-N
XLogP3.03
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol
CID 107151044
3-amino-4-[(2-hydroxy-4-methylpentyl)amino]-N,N-dimethylbenzamide
CID 107151184
1-(2-amino-5-chloroanilino)-4-methylpentan-2-ol
CID 107151018
5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid
CID 107151142
1-(3-amino-4-methylanilino)-4-methylpentan-2-ol
CID 107151145
1-[(8-aminoquinolin-5-yl)amino]-4-methylpentan-2-ol
CID 107151067
1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol
CID 107151139
1-(2-amino-4-chloroanilino)propan-2-ol
CID 15932693
1-(4-amino-3-propan-2-yloxyanilino)-4-methylpentan-2-ol
CID 107151111
4-(difluoromethyl)-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine
CID 112737532
1-[(3-amino-6-methyl-2-pyridinyl)amino]-4-methylpentan-2-ol
CID 107151105
1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol
CID 170856792

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(difluoromethyl)anilino]-4-methylpentan-2-ol?
The IUPAC name of 1-[2-amino-4-(difluoromethyl)anilino]-4-methylpentan-2-ol (CID 112737551) is 1-[2-amino-4-(difluoromethyl)anilino]-4-methylpentan-2-ol.
What is the SMILES notation for 1-[2-amino-4-(difluoromethyl)anilino]-4-methylpentan-2-ol?
The canonical SMILES for 1-[2-amino-4-(difluoromethyl)anilino]-4-methylpentan-2-ol is CC(C)CC(O)CNc1ccc(C(F)F)cc1N.
What is the InChIKey of 1-[2-amino-4-(difluoromethyl)anilino]-4-methylpentan-2-ol?
The InChIKey is AFOJTEGXBMNGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-8(2)5-10(18)7-17-12-4-3-9(13(14)15)6-11(12)16/h3-4,6,8,10,13,17-18H,5,7,16H2,1-2H3.
What are the key properties of 1-[2-amino-4-(difluoromethyl)anilino]-4-methylpentan-2-ol?
1-[2-amino-4-(difluoromethyl)anilino]-4-methylpentan-2-ol has a molecular weight of 258.31 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(difluoromethyl)anilino]-4-methylpentan-2-ol is sourced from PubChem (CID 112737551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).