2-fluoro-1-isocyanato-4-methylpentane

C7H12FNO — CID 84762891

IUPAC2-fluoro-1-isocyanato-4-methylpentane
SMILESCC(C)CC(F)CN=C=O
InChIInChI=1S/C7H12FNO/c1-6(2)3-7(8)4-9-5-10/h6-7H,3-4H2,1-2H3
InChIKeyQNHYLVORQNNKOQ-UHFFFAOYSA-N
MW145.18 g/mol
LogP1.71
Rot. Bonds4

About 2-fluoro-1-isocyanato-4-methylpentane

2-fluoro-1-isocyanato-4-methylpentane (PubChem CID 84762891) has the molecular formula C7H12FNO and a molecular weight of 145.18 g/mol. Its IUPAC name is 2-fluoro-1-isocyanato-4-methylpentane.

Molecular Properties

Compound Name2-fluoro-1-isocyanato-4-methylpentane
PubChem CID84762891
Molecular FormulaC7H12FNO
Molecular Weight145.18 g/mol
Exact Mass145.09
IUPAC Name2-fluoro-1-isocyanato-4-methylpentane
SMILESCC(C)CC(F)CN=C=O
InChIInChI=1S/C7H12FNO/c1-6(2)3-7(8)4-9-5-10/h6-7H,3-4H2,1-2H3
InChIKeyQNHYLVORQNNKOQ-UHFFFAOYSA-N
XLogP1.71
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1-isocyanato-3-methylbutane
CID 84762307
2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane
CID 160860673
2-chloro-1-isocyanato-3-methylbutane
CID 57195138
1-isocyanatobutan-2-ol
CID 20685313
2-bromo-1-isocyanato-3-methylbutane
CID 57238037
1,4-bis(1-isocyanatopropan-2-yl)benzene
CID 22162040
1-isocyanato-2-methoxy-3-methylbutane
CID 105428461
(2S)-2-fluoro-4-methylpentan-1-amine
CID 129375468
(2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane
CID 98048489
1-isocyanato-2-(isocyanatomethyl)pentane
CID 89070001
1-isocyanato-4-methylpentane
CID 12705326
1,3-diisocyanato-2-methylpentane
CID 89195944

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-isocyanato-4-methylpentane?
The IUPAC name of 2-fluoro-1-isocyanato-4-methylpentane (CID 84762891) is 2-fluoro-1-isocyanato-4-methylpentane.
What is the SMILES notation for 2-fluoro-1-isocyanato-4-methylpentane?
The canonical SMILES for 2-fluoro-1-isocyanato-4-methylpentane is CC(C)CC(F)CN=C=O.
What is the InChIKey of 2-fluoro-1-isocyanato-4-methylpentane?
The InChIKey is QNHYLVORQNNKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNO/c1-6(2)3-7(8)4-9-5-10/h6-7H,3-4H2,1-2H3.
What are the key properties of 2-fluoro-1-isocyanato-4-methylpentane?
2-fluoro-1-isocyanato-4-methylpentane has a molecular weight of 145.18 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-isocyanato-4-methylpentane is sourced from PubChem (CID 84762891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).