trans-(1R,3R)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride

C16H21ClO — CID 54500952

IUPACtrans-(1R,3R)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
SMILESCCC(C)c1ccc([C@@H]2[C@@H](C(=O)Cl)C2(C)C)cc1
InChIInChI=1S/C16H21ClO/c1-5-10(2)11-6-8-12(9-7-11)13-14(15(17)18)16(13,3)4/h6-10,13-14H,5H2,1-4H3/t10?,13-,14+/m1/s1
InChIKeyYCJLLLIEZOYJHP-ADSMYIAOSA-N
MW264.80 g/mol
LogP4.71
Rot. Bonds4

About trans-(1R,3R)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride

trans-(1R,3R)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (PubChem CID 54500952) has the molecular formula C16H21ClO and a molecular weight of 264.80 g/mol. Its IUPAC name is trans-(1R,3R)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride.

Molecular Properties

Compound Nametrans-(1R,3R)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
PubChem CID54500952
Molecular FormulaC16H21ClO
Molecular Weight264.80 g/mol
Exact Mass264.13
IUPAC Nametrans-(1R,3R)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
SMILESCCC(C)c1ccc([C@@H]2[C@@H](C(=O)Cl)C2(C)C)cc1
InChIInChI=1S/C16H21ClO/c1-5-10(2)11-6-8-12(9-7-11)13-14(15(17)18)16(13,3)4/h6-10,13-14H,5H2,1-4H3/t10?,13-,14+/m1/s1
InChIKeyYCJLLLIEZOYJHP-ADSMYIAOSA-N
XLogP4.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3R)-2,2-dimethyl-3-(4-propan-2-ylphenyl)cyclopropane-1-carbonyl chloride
CID 54142165
2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid
CID 115141302
2-(4-butan-2-ylphenyl)-1-methylcyclopropane-1-carbonitrile
CID 116841976
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
2-(4-butan-2-ylphenyl)cyclopropan-1-amine
CID 82125529
1-[(4-butan-2-ylphenyl)methyl]-3-propylurea
CID 110774875
bis(4-butan-2-ylphenyl)-dihydroxysilane
CID 67121260
2-amino-2-(4-butan-2-ylphenyl)acetamide
CID 116850739
2-(4-butan-2-ylphenyl)sulfanylpropanoic acid
CID 116852395
(4-butan-2-ylphenyl) adamantane-1-carboxylate
CID 89342175
N-[(4-butan-2-ylphenyl)methyl]-2-hydroxy-2-methylpropanamide
CID 115178737
N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride?
The IUPAC name of trans-(1R,3R)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CID 54500952) is trans-(1R,3R)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride.
What is the SMILES notation for trans-(1R,3R)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride?
The canonical SMILES for trans-(1R,3R)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride is CCC(C)c1ccc([C@@H]2[C@@H](C(=O)Cl)C2(C)C)cc1.
What is the InChIKey of trans-(1R,3R)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride?
The InChIKey is YCJLLLIEZOYJHP-ADSMYIAOSA-N. The full InChI is InChI=1S/C16H21ClO/c1-5-10(2)11-6-8-12(9-7-11)13-14(15(17)18)16(13,3)4/h6-10,13-14H,5H2,1-4H3/t10?,13-,14+/m1/s1.
What are the key properties of trans-(1R,3R)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride?
trans-(1R,3R)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride has a molecular weight of 264.80 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride is sourced from PubChem (CID 54500952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).