1-fluoro-3,3,4-trimethylhexane

C9H19F — CID 123778940

IUPAC1-fluoro-3,3,4-trimethylhexane
SMILESCCC(C)C(C)(C)CCF
InChIInChI=1S/C9H19F/c1-5-8(2)9(3,4)6-7-10/h8H,5-7H2,1-4H3
InChIKeyWFNNGCZJHXXTJS-UHFFFAOYSA-N
MW146.25 g/mol
LogP3.42
Rot. Bonds4

About 1-fluoro-3,3,4-trimethylhexane

1-fluoro-3,3,4-trimethylhexane (PubChem CID 123778940) has the molecular formula C9H19F and a molecular weight of 146.25 g/mol. Its IUPAC name is 1-fluoro-3,3,4-trimethylhexane.

Molecular Properties

Compound Name1-fluoro-3,3,4-trimethylhexane
PubChem CID123778940
Molecular FormulaC9H19F
Molecular Weight146.25 g/mol
Exact Mass146.15
IUPAC Name1-fluoro-3,3,4-trimethylhexane
SMILESCCC(C)C(C)(C)CCF
InChIInChI=1S/C9H19F/c1-5-8(2)9(3,4)6-7-10/h8H,5-7H2,1-4H3
InChIKeyWFNNGCZJHXXTJS-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-fluoro-3,3,4-trimethylhexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5,5,6-tetramethyloctane
CID 53424276
(3S)-2,2-difluoro-3-methylpentane
CID 129370790
2,4,4,5-tetramethylheptan-2-ol
CID 123728080
4,4,5-trimethylheptan-2-amine
CID 79446390
3-fluoro-3,4-dimethylhexane
CID 153400772
2,3-dimethylpentan-2-yl(trimethyl)-λ4-sulfane
CID 146190296
4,4,5-trimethyl-2-methylsulfanylheptane
CID 167264547
1-fluoro-2-(fluoromethyl)-3-methylpentan-2-ol
CID 89097736
2,3-dimethylpentan-2-yl hypofluorite
CID 140594719
2,3-dimethylpentane-1,2-diamine
CID 130336484
2,3-dimethylpentane-2-thiol
CID 90985123
methane;bis(1,1,1-trifluoro-2-methylbutane)
CID 161468876

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3,3,4-trimethylhexane?
The IUPAC name of 1-fluoro-3,3,4-trimethylhexane (CID 123778940) is 1-fluoro-3,3,4-trimethylhexane.
What is the SMILES notation for 1-fluoro-3,3,4-trimethylhexane?
The canonical SMILES for 1-fluoro-3,3,4-trimethylhexane is CCC(C)C(C)(C)CCF.
What is the InChIKey of 1-fluoro-3,3,4-trimethylhexane?
The InChIKey is WFNNGCZJHXXTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F/c1-5-8(2)9(3,4)6-7-10/h8H,5-7H2,1-4H3.
What are the key properties of 1-fluoro-3,3,4-trimethylhexane?
1-fluoro-3,3,4-trimethylhexane has a molecular weight of 146.25 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3,3,4-trimethylhexane is sourced from PubChem (CID 123778940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).