(3S)-4,4-difluoro-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol

C14H21F2NO — CID 164635530

IUPAC(3S)-4,4-difluoro-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol
SMILESCc1cc(C)c(CN[C@@H](CCO)C(F)F)cc1C
InChIInChI=1S/C14H21F2NO/c1-9-6-11(3)12(7-10(9)2)8-17-13(4-5-18)14(15)16/h6-7,13-14,17-18H,4-5,8H2,1-3H3/t13-/m0/s1
InChIKeyOOHZPLLRHSLGQS-ZDUSSCGKSA-N
MW257.32 g/mol
LogP2.72
Rot. Bonds6

About (3S)-4,4-difluoro-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol

(3S)-4,4-difluoro-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol (PubChem CID 164635530) has the molecular formula C14H21F2NO and a molecular weight of 257.32 g/mol. Its IUPAC name is (3S)-4,4-difluoro-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(3S)-4,4-difluoro-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol
PubChem CID164635530
Molecular FormulaC14H21F2NO
Molecular Weight257.32 g/mol
Exact Mass257.16
IUPAC Name(3S)-4,4-difluoro-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol
SMILESCc1cc(C)c(CN[C@@H](CCO)C(F)F)cc1C
InChIInChI=1S/C14H21F2NO/c1-9-6-11(3)12(7-10(9)2)8-17-13(4-5-18)14(15)16/h6-7,13-14,17-18H,4-5,8H2,1-3H3/t13-/m0/s1
InChIKeyOOHZPLLRHSLGQS-ZDUSSCGKSA-N
XLogP2.72
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-difluoro-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol?
The IUPAC name of (3S)-4,4-difluoro-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol (CID 164635530) is (3S)-4,4-difluoro-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol.
What is the SMILES notation for (3S)-4,4-difluoro-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol?
The canonical SMILES for (3S)-4,4-difluoro-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol is Cc1cc(C)c(CN[C@@H](CCO)C(F)F)cc1C.
What is the InChIKey of (3S)-4,4-difluoro-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol?
The InChIKey is OOHZPLLRHSLGQS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21F2NO/c1-9-6-11(3)12(7-10(9)2)8-17-13(4-5-18)14(15)16/h6-7,13-14,17-18H,4-5,8H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-4,4-difluoro-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol?
(3S)-4,4-difluoro-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol has a molecular weight of 257.32 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-difluoro-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 164635530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).