1,1-difluoro-2-methylpropan-1-amine;2-methylpropylsulfanylbenzene

C14H23F2NS — CID 165135903

IUPAC1,1-difluoro-2-methylpropan-1-amine;2-methylpropylsulfanylbenzene
SMILESCC(C)C(N)(F)F.CC(C)CSc1ccccc1
InChIInChI=1S/C10H14S.C4H9F2N/c1-9(2)8-11-10-6-4-3-5-7-10;1-3(2)4(5,6)7/h3-7,9H,8H2,1-2H3;3H,7H2,1-2H3
InChIKeyZNBNWIZTZOJULK-UHFFFAOYSA-N
MW275.41 g/mol
LogP4.63
Rot. Bonds4

About 1,1-difluoro-2-methylpropan-1-amine;2-methylpropylsulfanylbenzene

1,1-difluoro-2-methylpropan-1-amine;2-methylpropylsulfanylbenzene (PubChem CID 165135903) has the molecular formula C14H23F2NS and a molecular weight of 275.41 g/mol. Its IUPAC name is 1,1-difluoro-2-methylpropan-1-amine;2-methylpropylsulfanylbenzene.

Molecular Properties

Compound Name1,1-difluoro-2-methylpropan-1-amine;2-methylpropylsulfanylbenzene
PubChem CID165135903
Molecular FormulaC14H23F2NS
Molecular Weight275.41 g/mol
Exact Mass275.15
IUPAC Name1,1-difluoro-2-methylpropan-1-amine;2-methylpropylsulfanylbenzene
SMILESCC(C)C(N)(F)F.CC(C)CSc1ccccc1
InChIInChI=1S/C10H14S.C4H9F2N/c1-9(2)8-11-10-6-4-3-5-7-10;1-3(2)4(5,6)7/h3-7,9H,8H2,1-2H3;3H,7H2,1-2H3
InChIKeyZNBNWIZTZOJULK-UHFFFAOYSA-N
XLogP4.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Phenyl-2-aminoethyl sulfide
CID 37013
Phenylthiopropylamine
CID 150958
2-(Phenylsulfanyl)propan-1-amine
CID 21504222
(1-Difluoromethylene-hexylsulfanyl)-benzene
CID 12586997
[(3,3,3-Trifluoropropyl)sulfanyl]benzene
CID 13499148
3,3-Difluoro-2-propenyl(phenyl) sulfide
CID 101674526
1-[(Phenylthio)methyl]cyclopropanamine
CID 11095211
1-[(3-Aminopropyl)sulfanyl]-4-fluorobenzene
CID 2118103
2-(Phenylthio)ethanethioamide
CID 2778855
2-[(4-Fluorophenyl)sulfanyl]ethan-1-amine hydrochloride
CID 14244856
3-((4-Fluorophenyl)sulfanyl)propan-1-amine hydrochloride
CID 14244865
2-(3-Fluoro-phenylsulfanyl)-ethylamine
CID 66568529

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-methylpropan-1-amine;2-methylpropylsulfanylbenzene?
The IUPAC name of 1,1-difluoro-2-methylpropan-1-amine;2-methylpropylsulfanylbenzene (CID 165135903) is 1,1-difluoro-2-methylpropan-1-amine;2-methylpropylsulfanylbenzene.
What is the SMILES notation for 1,1-difluoro-2-methylpropan-1-amine;2-methylpropylsulfanylbenzene?
The canonical SMILES for 1,1-difluoro-2-methylpropan-1-amine;2-methylpropylsulfanylbenzene is CC(C)C(N)(F)F.CC(C)CSc1ccccc1.
What is the InChIKey of 1,1-difluoro-2-methylpropan-1-amine;2-methylpropylsulfanylbenzene?
The InChIKey is ZNBNWIZTZOJULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S.C4H9F2N/c1-9(2)8-11-10-6-4-3-5-7-10;1-3(2)4(5,6)7/h3-7,9H,8H2,1-2H3;3H,7H2,1-2H3.
What are the key properties of 1,1-difluoro-2-methylpropan-1-amine;2-methylpropylsulfanylbenzene?
1,1-difluoro-2-methylpropan-1-amine;2-methylpropylsulfanylbenzene has a molecular weight of 275.41 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-methylpropan-1-amine;2-methylpropylsulfanylbenzene is sourced from PubChem (CID 165135903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).