(3S)-1,1,1-trifluoro-3-iodobutane

C4H6F3I — CID 95036326

IUPAC(3S)-1,1,1-trifluoro-3-iodobutane
SMILESC[C@H](I)CC(F)(F)F
InChIInChI=1S/C4H6F3I/c1-3(8)2-4(5,6)7/h3H,2H2,1H3/t3-/m0/s1
InChIKeySYXQWKHNRKDCIF-VKHMYHEASA-N
MW237.99 g/mol
LogP2.76
Rot. Bonds1

About (3S)-1,1,1-trifluoro-3-iodobutane

(3S)-1,1,1-trifluoro-3-iodobutane (PubChem CID 95036326) has the molecular formula C4H6F3I and a molecular weight of 237.99 g/mol. Its IUPAC name is (3S)-1,1,1-trifluoro-3-iodobutane.

Molecular Properties

Compound Name(3S)-1,1,1-trifluoro-3-iodobutane
PubChem CID95036326
Molecular FormulaC4H6F3I
Molecular Weight237.99 g/mol
Exact Mass237.95
IUPAC Name(3S)-1,1,1-trifluoro-3-iodobutane
SMILESC[C@H](I)CC(F)(F)F
InChIInChI=1S/C4H6F3I/c1-3(8)2-4(5,6)7/h3H,2H2,1H3/t3-/m0/s1
InChIKeySYXQWKHNRKDCIF-VKHMYHEASA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.99
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4R)-1,1,1,2,2-pentafluoro-4-iodopentane
CID 97109313
(8R)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane
CID 97290812
1,1,1,7,7,7-hexafluoro-3,5-dimethylheptane
CID 155426955
1,1,1-trichloro-3-iodobutane
CID 71430091
(2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane
CID 26985944
1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-ylsulfanyl)butane
CID 87155190
1,1,1-trifluoro-3-methylpentane
CID 21020397
(3R)-1,1,1-trifluoro-4,4-dimethyl-3-propan-2-ylpentane
CID 146228126
4-iodo-N,2-dimethylpentan-2-amine
CID 88922055
3-ethyl-1,1,1-trifluoro-4-methylhexane
CID 147184105
6,6,6-trifluorohexane-2,4-diamine
CID 118321950
4,4,4-trifluoro-2-iodobutanoic acid
CID 19436674

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1,1-trifluoro-3-iodobutane?
The IUPAC name of (3S)-1,1,1-trifluoro-3-iodobutane (CID 95036326) is (3S)-1,1,1-trifluoro-3-iodobutane.
What is the SMILES notation for (3S)-1,1,1-trifluoro-3-iodobutane?
The canonical SMILES for (3S)-1,1,1-trifluoro-3-iodobutane is C[C@H](I)CC(F)(F)F.
What is the InChIKey of (3S)-1,1,1-trifluoro-3-iodobutane?
The InChIKey is SYXQWKHNRKDCIF-VKHMYHEASA-N. The full InChI is InChI=1S/C4H6F3I/c1-3(8)2-4(5,6)7/h3H,2H2,1H3/t3-/m0/s1.
What are the key properties of (3S)-1,1,1-trifluoro-3-iodobutane?
(3S)-1,1,1-trifluoro-3-iodobutane has a molecular weight of 237.99 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1,1-trifluoro-3-iodobutane is sourced from PubChem (CID 95036326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).