4-(3,3,3-trifluoropropyl)azepan-4-ol

C9H16F3NO — CID 103982938

IUPAC4-(3,3,3-trifluoropropyl)azepan-4-ol
SMILESOC1(CCC(F)(F)F)CCCNCC1
InChIInChI=1S/C9H16F3NO/c10-9(11,12)4-3-8(14)2-1-6-13-7-5-8/h13-14H,1-7H2
InChIKeyQMLWKCIYKJTBIO-UHFFFAOYSA-N
MW211.23 g/mol
LogP1.83
Rot. Bonds2

About 4-(3,3,3-trifluoropropyl)azepan-4-ol

4-(3,3,3-trifluoropropyl)azepan-4-ol (PubChem CID 103982938) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropyl)azepan-4-ol.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropyl)azepan-4-ol
PubChem CID103982938
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name4-(3,3,3-trifluoropropyl)azepan-4-ol
SMILESOC1(CCC(F)(F)F)CCCNCC1
InChIInChI=1S/C9H16F3NO/c10-9(11,12)4-3-8(14)2-1-6-13-7-5-8/h13-14H,1-7H2
InChIKeyQMLWKCIYKJTBIO-UHFFFAOYSA-N
XLogP1.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Trifluoromethyl)azepan-4-ol hydrochloride
CID 118798394
5-(Trifluoromethyl)azocan-5-ol
CID 165799453
4-(Trifluoromethyl)azepan-4-ol
CID 55296064
5,5-Difluoro-4-methylazepan-4-ol
CID 176271122
1-Methyl-4-(3,3,3-trifluoropropyl)azepan-4-ol
CID 65072504
1-Ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol
CID 65077505
1-Propyl-4-(3,3,3-trifluoropropyl)azepan-4-ol
CID 65077512
6,6,6-Trifluoro-3-methyl-1-(methylamino)hexan-3-ol
CID 65984285
6,6,6-Trifluoro-3-methyl-1-(propan-2-ylamino)hexan-3-ol
CID 65984806
6,6,6-Trifluoro-3-methyl-1-(propylamino)hexan-3-ol
CID 65985300
1-(Ethylamino)-6,6,6-trifluoro-3-methylhexan-3-ol
CID 65987462
6,6,6-Trifluoro-3-methyl-1-(2-methylpropylamino)hexan-3-ol
CID 66001086

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropyl)azepan-4-ol?
The IUPAC name of 4-(3,3,3-trifluoropropyl)azepan-4-ol (CID 103982938) is 4-(3,3,3-trifluoropropyl)azepan-4-ol.
What is the SMILES notation for 4-(3,3,3-trifluoropropyl)azepan-4-ol?
The canonical SMILES for 4-(3,3,3-trifluoropropyl)azepan-4-ol is OC1(CCC(F)(F)F)CCCNCC1.
What is the InChIKey of 4-(3,3,3-trifluoropropyl)azepan-4-ol?
The InChIKey is QMLWKCIYKJTBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c10-9(11,12)4-3-8(14)2-1-6-13-7-5-8/h13-14H,1-7H2.
What are the key properties of 4-(3,3,3-trifluoropropyl)azepan-4-ol?
4-(3,3,3-trifluoropropyl)azepan-4-ol has a molecular weight of 211.23 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropyl)azepan-4-ol is sourced from PubChem (CID 103982938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).