tert-butyl N-(2-chloro-3,3-difluorobutyl)carbamate

C9H16ClF2NO2 — CID 167719548

IUPACtert-butyl N-(2-chloro-3,3-difluorobutyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(Cl)C(C)(F)F
InChIInChI=1S/C9H16ClF2NO2/c1-8(2,3)15-7(14)13-5-6(10)9(4,11)12/h6H,5H2,1-4H3,(H,13,14)
InChIKeyFVRVRBGHJCALDR-UHFFFAOYSA-N
MW243.68 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl N-(2-chloro-3,3-difluorobutyl)carbamate

tert-butyl N-(2-chloro-3,3-difluorobutyl)carbamate (PubChem CID 167719548) has the molecular formula C9H16ClF2NO2 and a molecular weight of 243.68 g/mol. Its IUPAC name is tert-butyl N-(2-chloro-3,3-difluorobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloro-3,3-difluorobutyl)carbamate
PubChem CID167719548
Molecular FormulaC9H16ClF2NO2
Molecular Weight243.68 g/mol
Exact Mass243.08
IUPAC Nametert-butyl N-(2-chloro-3,3-difluorobutyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(Cl)C(C)(F)F
InChIInChI=1S/C9H16ClF2NO2/c1-8(2,3)15-7(14)13-5-6(10)9(4,11)12/h6H,5H2,1-4H3,(H,13,14)
InChIKeyFVRVRBGHJCALDR-UHFFFAOYSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.68
LogP ≤ 52.77
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

CID 10932310
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CID 45091868
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CID 79040229
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CID 114302662
CID 114302662
CID 59790401
CID 59790401
CID 139504525
CID 139504525
CID 142730965
CID 142730965
CID 163929056
CID 163929056
CID 139250493
CID 139250493
CID 119056940
CID 119056940
CID 165909412
CID 165909412
CID 165934749
CID 165934749

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloro-3,3-difluorobutyl)carbamate?
The IUPAC name of tert-butyl N-(2-chloro-3,3-difluorobutyl)carbamate (CID 167719548) is tert-butyl N-(2-chloro-3,3-difluorobutyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-chloro-3,3-difluorobutyl)carbamate?
The canonical SMILES for tert-butyl N-(2-chloro-3,3-difluorobutyl)carbamate is CC(C)(C)OC(=O)NCC(Cl)C(C)(F)F.
What is the InChIKey of tert-butyl N-(2-chloro-3,3-difluorobutyl)carbamate?
The InChIKey is FVRVRBGHJCALDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClF2NO2/c1-8(2,3)15-7(14)13-5-6(10)9(4,11)12/h6H,5H2,1-4H3,(H,13,14).
What are the key properties of tert-butyl N-(2-chloro-3,3-difluorobutyl)carbamate?
tert-butyl N-(2-chloro-3,3-difluorobutyl)carbamate has a molecular weight of 243.68 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloro-3,3-difluorobutyl)carbamate is sourced from PubChem (CID 167719548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).