(3,3-difluoro-2-isocyanopropyl)benzene

C10H9F2N — CID 84768315

IUPAC(3,3-difluoro-2-isocyanopropyl)benzene
SMILES[C-]#[N+]C(Cc1ccccc1)C(F)F
InChIInChI=1S/C10H9F2N/c1-13-9(10(11)12)7-8-5-3-2-4-6-8/h2-6,9-10H,7H2
InChIKeyGGAZCXXSYPNFSM-UHFFFAOYSA-N
MW181.19 g/mol
LogP2.78
Rot. Bonds3

About (3,3-difluoro-2-isocyanopropyl)benzene

(3,3-difluoro-2-isocyanopropyl)benzene (PubChem CID 84768315) has the molecular formula C10H9F2N and a molecular weight of 181.19 g/mol. Its IUPAC name is (3,3-difluoro-2-isocyanopropyl)benzene.

Molecular Properties

Compound Name(3,3-difluoro-2-isocyanopropyl)benzene
PubChem CID84768315
Molecular FormulaC10H9F2N
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(3,3-difluoro-2-isocyanopropyl)benzene
SMILES[C-]#[N+]C(Cc1ccccc1)C(F)F
InChIInChI=1S/C10H9F2N/c1-13-9(10(11)12)7-8-5-3-2-4-6-8/h2-6,9-10H,7H2
InChIKeyGGAZCXXSYPNFSM-UHFFFAOYSA-N
XLogP2.78
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-3-phenylpropan-2-ol
CID 15085378
[(2R)-2-fluoro-2-iodoethyl]benzene
CID 124672761
(1R)-1-fluoro-2-phenylethanol
CID 163366132
(2-azido-3,3-difluoropropyl)benzene
CID 151138482
(2R)-2-fluoro-3-phenylpropan-1-amine
CID 69274217
(2S,3R)-3-amino-1,1-difluoro-4-phenylbutan-2-ol
CID 97184226
1-chloro-4-(2-isocyano-3-phenylpropyl)benzene
CID 22215070
3-fluoro-4-phenylbutan-2-ol
CID 105433789
1-phenoxy-2-phenylethanol
CID 54118978
1,3-diphenylpropan-2-ylsilane
CID 123615026
1,3-diphenylpropan-2-ylazanium chloride
CID 67842912
[(2R)-2-chloro-2-[(1S)-1-chloro-2-phenylethoxy]ethyl]benzene
CID 98043941

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-2-isocyanopropyl)benzene?
The IUPAC name of (3,3-difluoro-2-isocyanopropyl)benzene (CID 84768315) is (3,3-difluoro-2-isocyanopropyl)benzene.
What is the SMILES notation for (3,3-difluoro-2-isocyanopropyl)benzene?
The canonical SMILES for (3,3-difluoro-2-isocyanopropyl)benzene is [C-]#[N+]C(Cc1ccccc1)C(F)F.
What is the InChIKey of (3,3-difluoro-2-isocyanopropyl)benzene?
The InChIKey is GGAZCXXSYPNFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N/c1-13-9(10(11)12)7-8-5-3-2-4-6-8/h2-6,9-10H,7H2.
What are the key properties of (3,3-difluoro-2-isocyanopropyl)benzene?
(3,3-difluoro-2-isocyanopropyl)benzene has a molecular weight of 181.19 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-2-isocyanopropyl)benzene is sourced from PubChem (CID 84768315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).