3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine

C10H10ClF2NOS — CID 165344931

IUPAC3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine
SMILESCc1ccc(S(=O)C=C(N)C(F)(F)Cl)cc1
InChIInChI=1S/C10H10ClF2NOS/c1-7-2-4-8(5-3-7)16(15)6-9(14)10(11,12)13/h2-6H,14H2,1H3
InChIKeyHHURWEOEDNBFNX-UHFFFAOYSA-N
MW265.71 g/mol
LogP2.73
Rot. Bonds3

About 3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine

3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine (PubChem CID 165344931) has the molecular formula C10H10ClF2NOS and a molecular weight of 265.71 g/mol. Its IUPAC name is 3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine.

Molecular Properties

Compound Name3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine
PubChem CID165344931
Molecular FormulaC10H10ClF2NOS
Molecular Weight265.71 g/mol
Exact Mass265.01
IUPAC Name3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine
SMILESCc1ccc(S(=O)C=C(N)C(F)(F)Cl)cc1
InChIInChI=1S/C10H10ClF2NOS/c1-7-2-4-8(5-3-7)16(15)6-9(14)10(11,12)13/h2-6H,14H2,1H3
InChIKeyHHURWEOEDNBFNX-UHFFFAOYSA-N
XLogP2.73
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.71
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene
CID 10832141
(Z)-3,3-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]prop-1-en-2-amine
CID 10585609
(Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one
CID 124655675
1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one
CID 23236148
1-[(S)-ethenylsulfinyl]-4-methylbenzene
CID 10487263
dichloro(difluoro)methane;1,4-xylene
CID 161479390
(Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol
CID 102132179
tert-butyl-dimethyl-[(Z)-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enoxy]silane
CID 24881766
(6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one
CID 53305514
(2R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol
CID 102096195
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone
CID 13240543
triethyl-[(Z)-3-methyl-4-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-yl]oxysilane
CID 53306489

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine?
The IUPAC name of 3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine (CID 165344931) is 3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine.
What is the SMILES notation for 3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine?
The canonical SMILES for 3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine is Cc1ccc(S(=O)C=C(N)C(F)(F)Cl)cc1.
What is the InChIKey of 3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine?
The InChIKey is HHURWEOEDNBFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF2NOS/c1-7-2-4-8(5-3-7)16(15)6-9(14)10(11,12)13/h2-6H,14H2,1H3.
What are the key properties of 3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine?
3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine has a molecular weight of 265.71 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine is sourced from PubChem (CID 165344931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).