3-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]butan-1-amine

C17H25F2NO2S — CID 90931918

IUPAC3-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]butan-1-amine
SMILESCC(CCN)c1cccc(S(=O)(=O)CC2CCC(F)(F)CC2)c1
InChIInChI=1S/C17H25F2NO2S/c1-13(7-10-20)15-3-2-4-16(11-15)23(21,22)12-14-5-8-17(18,19)9-6-14/h2-4,11,13-14H,5-10,12,20H2,1H3
InChIKeySMHPTDHRLHLHRS-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.74
Rot. Bonds6

About 3-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]butan-1-amine

3-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]butan-1-amine (PubChem CID 90931918) has the molecular formula C17H25F2NO2S and a molecular weight of 345.46 g/mol. Its IUPAC name is 3-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]butan-1-amine.

Molecular Properties

Compound Name3-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]butan-1-amine
PubChem CID90931918
Molecular FormulaC17H25F2NO2S
Molecular Weight345.46 g/mol
Exact Mass345.16
IUPAC Name3-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]butan-1-amine
SMILESCC(CCN)c1cccc(S(=O)(=O)CC2CCC(F)(F)CC2)c1
InChIInChI=1S/C17H25F2NO2S/c1-13(7-10-20)15-3-2-4-16(11-15)23(21,22)12-14-5-8-17(18,19)9-6-14/h2-4,11,13-14H,5-10,12,20H2,1H3
InChIKeySMHPTDHRLHLHRS-UHFFFAOYSA-N
XLogP3.74
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]butan-1-amine?
The IUPAC name of 3-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]butan-1-amine (CID 90931918) is 3-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]butan-1-amine.
What is the SMILES notation for 3-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]butan-1-amine?
The canonical SMILES for 3-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]butan-1-amine is CC(CCN)c1cccc(S(=O)(=O)CC2CCC(F)(F)CC2)c1.
What is the InChIKey of 3-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]butan-1-amine?
The InChIKey is SMHPTDHRLHLHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NO2S/c1-13(7-10-20)15-3-2-4-16(11-15)23(21,22)12-14-5-8-17(18,19)9-6-14/h2-4,11,13-14H,5-10,12,20H2,1H3.
What are the key properties of 3-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]butan-1-amine?
3-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]butan-1-amine has a molecular weight of 345.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]butan-1-amine is sourced from PubChem (CID 90931918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).