1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol

C13H19F2NO — CID 114093415

IUPAC1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol
SMILESOC(CNCCCCc1ccccc1)C(F)F
InChIInChI=1S/C13H19F2NO/c14-13(15)12(17)10-16-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12-13,16-17H,4-5,8-10H2
InChIKeyBJHGTYPJLUZCON-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.22
Rot. Bonds8

About 1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol

1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol (PubChem CID 114093415) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is 1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol
PubChem CID114093415
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol
SMILESOC(CNCCCCc1ccccc1)C(F)F
InChIInChI=1S/C13H19F2NO/c14-13(15)12(17)10-16-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12-13,16-17H,4-5,8-10H2
InChIKeyBJHGTYPJLUZCON-UHFFFAOYSA-N
XLogP2.22
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.22
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

[(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid
CID 68608862
1-(3-phenylpropylamino)butan-2-ol
CID 60905255
2-methyl-N-(4-phenylbutyl)butan-1-amine
CID 115887248
2-methyl-3-(4-phenylbutylamino)propanoic acid
CID 174412747
2-chloro-N-(4-phenylbutyl)butan-1-amine
CID 114334752
2,3,3-trimethyl-N-(4-phenylbutyl)butan-1-amine
CID 114333508
1-(5-methylhexylamino)-4-phenylbutan-2-ol
CID 90708776
5-(4-phenylbutylamino)pentan-1-ol
CID 107317257
3-(6-phenylhexylamino)-2-sulfopropanoic acid
CID 88762885
2-chloro-N-(3-phenylpropyl)propan-1-amine
CID 65024000
3-methoxy-2-methyl-N-(4-phenylbutyl)propan-1-amine
CID 114333309
N-(4-chlorobutyl)-4-phenylbutan-1-amine
CID 106844243

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol?
The IUPAC name of 1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol (CID 114093415) is 1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol.
What is the SMILES notation for 1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol?
The canonical SMILES for 1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol is OC(CNCCCCc1ccccc1)C(F)F.
What is the InChIKey of 1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol?
The InChIKey is BJHGTYPJLUZCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO/c14-13(15)12(17)10-16-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12-13,16-17H,4-5,8-10H2.
What are the key properties of 1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol?
1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol has a molecular weight of 243.30 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol is sourced from PubChem (CID 114093415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).