1-(3,5-difluorophenyl)-4-(oxan-2-yl)butan-2-amine

C15H21F2NO — CID 105412483

IUPAC1-(3,5-difluorophenyl)-4-(oxan-2-yl)butan-2-amine
SMILESNC(CCC1CCCCO1)Cc1cc(F)cc(F)c1
InChIInChI=1S/C15H21F2NO/c16-12-7-11(8-13(17)10-12)9-14(18)4-5-15-3-1-2-6-19-15/h7-8,10,14-15H,1-6,9,18H2
InChIKeyIWXRGBCJZNXFMS-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.18
Rot. Bonds5

About 1-(3,5-difluorophenyl)-4-(oxan-2-yl)butan-2-amine

1-(3,5-difluorophenyl)-4-(oxan-2-yl)butan-2-amine (PubChem CID 105412483) has the molecular formula C15H21F2NO and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-4-(oxan-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-4-(oxan-2-yl)butan-2-amine
PubChem CID105412483
Molecular FormulaC15H21F2NO
Molecular Weight269.33 g/mol
Exact Mass269.16
IUPAC Name1-(3,5-difluorophenyl)-4-(oxan-2-yl)butan-2-amine
SMILESNC(CCC1CCCCO1)Cc1cc(F)cc(F)c1
InChIInChI=1S/C15H21F2NO/c16-12-7-11(8-13(17)10-12)9-14(18)4-5-15-3-1-2-6-19-15/h7-8,10,14-15H,1-6,9,18H2
InChIKeyIWXRGBCJZNXFMS-UHFFFAOYSA-N
XLogP3.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-difluorophenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine
CID 105412438
1-(4-chlorophenyl)-4-(oxan-2-yl)butan-2-amine
CID 63951355
1-(4-methylphenyl)-4-(oxan-2-yl)butan-2-amine
CID 63951755
1-(4-tert-butylphenyl)-4-(oxan-2-yl)butan-2-amine
CID 115842841
1-(4-fluoro-2,6-dimethylphenyl)-3-(oxan-2-yl)propan-1-amine
CID 106877357
1-(2-methylphenyl)-4-(oxan-2-yl)butan-2-amine
CID 63951754
5-methyl-1-(oxan-2-yl)hexan-3-amine
CID 115782296
1-(2-fluorophenyl)-4-(oxolan-2-yl)butan-2-amine
CID 65164593
1-(3,5-dimethylphenyl)-5-(oxolan-2-yl)pentan-2-amine
CID 65164754
1,5-bis(oxolan-2-yl)pentan-3-amine
CID 104993652
1-(2-fluoro-3-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine
CID 105035512
1-(4-fluoro-2,6-dimethylphenyl)-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 106877800

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-4-(oxan-2-yl)butan-2-amine?
The IUPAC name of 1-(3,5-difluorophenyl)-4-(oxan-2-yl)butan-2-amine (CID 105412483) is 1-(3,5-difluorophenyl)-4-(oxan-2-yl)butan-2-amine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-4-(oxan-2-yl)butan-2-amine?
The canonical SMILES for 1-(3,5-difluorophenyl)-4-(oxan-2-yl)butan-2-amine is NC(CCC1CCCCO1)Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-4-(oxan-2-yl)butan-2-amine?
The InChIKey is IWXRGBCJZNXFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO/c16-12-7-11(8-13(17)10-12)9-14(18)4-5-15-3-1-2-6-19-15/h7-8,10,14-15H,1-6,9,18H2.
What are the key properties of 1-(3,5-difluorophenyl)-4-(oxan-2-yl)butan-2-amine?
1-(3,5-difluorophenyl)-4-(oxan-2-yl)butan-2-amine has a molecular weight of 269.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-4-(oxan-2-yl)butan-2-amine is sourced from PubChem (CID 105412483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).