tert-butyl N-[2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate

C19H27ClF2N2O2 — CID 86632368

IUPACtert-butyl N-[2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(Cl)c(CNC2CC2)c1)CC(F)F
InChIInChI=1S/C19H27ClF2N2O2/c1-19(2,3)26-18(25)24(12-17(21)22)9-8-13-4-7-16(20)14(10-13)11-23-15-5-6-15/h4,7,10,15,17,23H,5-6,8-9,11-12H2,1-3H3
InChIKeyDPQODKNUPWWFJZ-UHFFFAOYSA-N
MW388.89 g/mol
LogP4.64
Rot. Bonds8

About tert-butyl N-[2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate

tert-butyl N-[2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate (PubChem CID 86632368) has the molecular formula C19H27ClF2N2O2 and a molecular weight of 388.89 g/mol. Its IUPAC name is tert-butyl N-[2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate
PubChem CID86632368
Molecular FormulaC19H27ClF2N2O2
Molecular Weight388.89 g/mol
Exact Mass388.17
IUPAC Nametert-butyl N-[2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(Cl)c(CNC2CC2)c1)CC(F)F
InChIInChI=1S/C19H27ClF2N2O2/c1-19(2,3)26-18(25)24(12-17(21)22)9-8-13-4-7-16(20)14(10-13)11-23-15-5-6-15/h4,7,10,15,17,23H,5-6,8-9,11-12H2,1-3H3
InChIKeyDPQODKNUPWWFJZ-UHFFFAOYSA-N
XLogP4.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.89
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate (CID 86632368) is tert-butyl N-[2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate is CC(C)(C)OC(=O)N(CCc1ccc(Cl)c(CNC2CC2)c1)CC(F)F.
What is the InChIKey of tert-butyl N-[2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate?
The InChIKey is DPQODKNUPWWFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClF2N2O2/c1-19(2,3)26-18(25)24(12-17(21)22)9-8-13-4-7-16(20)14(10-13)11-23-15-5-6-15/h4,7,10,15,17,23H,5-6,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl N-[2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate?
tert-butyl N-[2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate has a molecular weight of 388.89 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 86632368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).