7,7-difluoro-3-[(4-fluoro-2-iodophenyl)methyl]-6-methyl-3-azabicyclo[4.1.0]heptane

C14H15F3IN — CID 166237791

IUPAC7,7-difluoro-3-[(4-fluoro-2-iodophenyl)methyl]-6-methyl-3-azabicyclo[4.1.0]heptane
SMILESCC12CCN(Cc3ccc(F)cc3I)CC1C2(F)F
InChIInChI=1S/C14H15F3IN/c1-13-4-5-19(8-12(13)14(13,16)17)7-9-2-3-10(15)6-11(9)18/h2-3,6,12H,4-5,7-8H2,1H3
InChIKeyNIGOPCZPAHWHRQ-UHFFFAOYSA-N
MW381.18 g/mol
LogP3.91
Rot. Bonds2

About 7,7-difluoro-3-[(4-fluoro-2-iodophenyl)methyl]-6-methyl-3-azabicyclo[4.1.0]heptane

7,7-difluoro-3-[(4-fluoro-2-iodophenyl)methyl]-6-methyl-3-azabicyclo[4.1.0]heptane (PubChem CID 166237791) has the molecular formula C14H15F3IN and a molecular weight of 381.18 g/mol. Its IUPAC name is 7,7-difluoro-3-[(4-fluoro-2-iodophenyl)methyl]-6-methyl-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name7,7-difluoro-3-[(4-fluoro-2-iodophenyl)methyl]-6-methyl-3-azabicyclo[4.1.0]heptane
PubChem CID166237791
Molecular FormulaC14H15F3IN
Molecular Weight381.18 g/mol
Exact Mass381.02
IUPAC Name7,7-difluoro-3-[(4-fluoro-2-iodophenyl)methyl]-6-methyl-3-azabicyclo[4.1.0]heptane
SMILESCC12CCN(Cc3ccc(F)cc3I)CC1C2(F)F
InChIInChI=1S/C14H15F3IN/c1-13-4-5-19(8-12(13)14(13,16)17)7-9-2-3-10(15)6-11(9)18/h2-3,6,12H,4-5,7-8H2,1H3
InChIKeyNIGOPCZPAHWHRQ-UHFFFAOYSA-N
XLogP3.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124425
1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62917327
(3S,4R)-3-benzyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-methylpiperidin-4-ol
CID 56752836
(3R,4S)-3-benzyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-methylpiperidin-4-ol
CID 133119318
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994039
(3R,4R)-4-cyclopropyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylpiperidin-4-ol
CID 70717089
2-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-4-fluoroaniline
CID 63156387
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107407691
[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-4-fluorophenyl]methanamine
CID 64769291
(3R)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-amine
CID 24904864
(3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol
CID 103887198
9-[(4-fluoro-2-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 135091697

Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-3-[(4-fluoro-2-iodophenyl)methyl]-6-methyl-3-azabicyclo[4.1.0]heptane?
The IUPAC name of 7,7-difluoro-3-[(4-fluoro-2-iodophenyl)methyl]-6-methyl-3-azabicyclo[4.1.0]heptane (CID 166237791) is 7,7-difluoro-3-[(4-fluoro-2-iodophenyl)methyl]-6-methyl-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 7,7-difluoro-3-[(4-fluoro-2-iodophenyl)methyl]-6-methyl-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for 7,7-difluoro-3-[(4-fluoro-2-iodophenyl)methyl]-6-methyl-3-azabicyclo[4.1.0]heptane is CC12CCN(Cc3ccc(F)cc3I)CC1C2(F)F.
What is the InChIKey of 7,7-difluoro-3-[(4-fluoro-2-iodophenyl)methyl]-6-methyl-3-azabicyclo[4.1.0]heptane?
The InChIKey is NIGOPCZPAHWHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3IN/c1-13-4-5-19(8-12(13)14(13,16)17)7-9-2-3-10(15)6-11(9)18/h2-3,6,12H,4-5,7-8H2,1H3.
What are the key properties of 7,7-difluoro-3-[(4-fluoro-2-iodophenyl)methyl]-6-methyl-3-azabicyclo[4.1.0]heptane?
7,7-difluoro-3-[(4-fluoro-2-iodophenyl)methyl]-6-methyl-3-azabicyclo[4.1.0]heptane has a molecular weight of 381.18 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-3-[(4-fluoro-2-iodophenyl)methyl]-6-methyl-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 166237791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).