4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol

C12H17F2NO — CID 115526556

IUPAC4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol
SMILESCC(O)CCNCc1cccc(C(F)F)c1
InChIInChI=1S/C12H17F2NO/c1-9(16)5-6-15-8-10-3-2-4-11(7-10)12(13)14/h2-4,7,9,12,15-16H,5-6,8H2,1H3
InChIKeyDVXSORUYOMRBKA-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.48
Rot. Bonds6

About 4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol

4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol (PubChem CID 115526556) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol
PubChem CID115526556
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol
SMILESCC(O)CCNCc1cccc(C(F)F)c1
InChIInChI=1S/C12H17F2NO/c1-9(16)5-6-15-8-10-3-2-4-11(7-10)12(13)14/h2-4,7,9,12,15-16H,5-6,8H2,1H3
InChIKeyDVXSORUYOMRBKA-UHFFFAOYSA-N
XLogP2.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-[(3-fluorophenyl)methylamino]butan-2-ol
CID 96500370
1-[3-(difluoromethyl)phenyl]propan-2-ol
CID 117280458
N-[[3-(difluoromethyl)phenyl]methyl]-4-propan-2-yloxybutan-1-amine
CID 106007636
N-[[3-(difluoromethyl)phenyl]methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 113328744
4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]phenol
CID 114331434
N-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine
CID 115525876
3-[[3-(difluoromethyl)phenyl]methylamino]-1,1,1-trifluoropropan-2-ol
CID 114093162
N-[[3-(difluoromethyl)phenyl]methyl]-3-(2-methylpropoxy)propan-1-amine
CID 115526053
N-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 114187455
4-[(3-phenylmethoxyphenyl)methylamino]butan-2-ol
CID 111336616
N-[3-[[3-(difluoromethyl)phenyl]methylamino]propyl]methanesulfonamide
CID 106333003
2-[[3-(difluoromethyl)phenyl]methylamino]propane-1,3-diol
CID 115526569

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol?
The IUPAC name of 4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol (CID 115526556) is 4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol.
What is the SMILES notation for 4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol?
The canonical SMILES for 4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol is CC(O)CCNCc1cccc(C(F)F)c1.
What is the InChIKey of 4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol?
The InChIKey is DVXSORUYOMRBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-9(16)5-6-15-8-10-3-2-4-11(7-10)12(13)14/h2-4,7,9,12,15-16H,5-6,8H2,1H3.
What are the key properties of 4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol?
4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol has a molecular weight of 229.27 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol is sourced from PubChem (CID 115526556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).