(4S)-3,3,4-trifluoroazepane;hydrochloride

C6H11ClF3N — CID 171991664

IUPAC(4S)-3,3,4-trifluoroazepane;hydrochloride
SMILESCl.F[C@H]1CCCNCC1(F)F
InChIInChI=1S/C6H10F3N.ClH/c7-5-2-1-3-10-4-6(5,8)9;/h5,10H,1-4H2;1H/t5-;/m0./s1
InChIKeyNECVQVKKKAYPKJ-JEDNCBNOSA-N
MW189.61 g/mol
LogP1.76
Rot. Bonds

About (4S)-3,3,4-trifluoroazepane;hydrochloride

(4S)-3,3,4-trifluoroazepane;hydrochloride (PubChem CID 171991664) has the molecular formula C6H11ClF3N and a molecular weight of 189.61 g/mol. Its IUPAC name is (4S)-3,3,4-trifluoroazepane;hydrochloride.

Molecular Properties

Compound Name(4S)-3,3,4-trifluoroazepane;hydrochloride
PubChem CID171991664
Molecular FormulaC6H11ClF3N
Molecular Weight189.61 g/mol
Exact Mass189.05
IUPAC Name(4S)-3,3,4-trifluoroazepane;hydrochloride
SMILESCl.F[C@H]1CCCNCC1(F)F
InChIInChI=1S/C6H10F3N.ClH/c7-5-2-1-3-10-4-6(5,8)9;/h5,10H,1-4H2;1H/t5-;/m0./s1
InChIKeyNECVQVKKKAYPKJ-JEDNCBNOSA-N
XLogP1.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.61
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S)-3,3,4-trifluoroazepane;hydrochloride?
The IUPAC name of (4S)-3,3,4-trifluoroazepane;hydrochloride (CID 171991664) is (4S)-3,3,4-trifluoroazepane;hydrochloride.
What is the SMILES notation for (4S)-3,3,4-trifluoroazepane;hydrochloride?
The canonical SMILES for (4S)-3,3,4-trifluoroazepane;hydrochloride is Cl.F[C@H]1CCCNCC1(F)F.
What is the InChIKey of (4S)-3,3,4-trifluoroazepane;hydrochloride?
The InChIKey is NECVQVKKKAYPKJ-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H10F3N.ClH/c7-5-2-1-3-10-4-6(5,8)9;/h5,10H,1-4H2;1H/t5-;/m0./s1.
What are the key properties of (4S)-3,3,4-trifluoroazepane;hydrochloride?
(4S)-3,3,4-trifluoroazepane;hydrochloride has a molecular weight of 189.61 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,3,4-trifluoroazepane;hydrochloride is sourced from PubChem (CID 171991664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).