[2-amino-2-(4-chlorophenyl)ethyl]-tert-butylcarbamic acid;2,2,2-trifluoroacetic acid

C15H20ClF3N2O4 — CID 129068649

IUPAC[2-amino-2-(4-chlorophenyl)ethyl]-tert-butylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)N(CC(N)c1ccc(Cl)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19ClN2O2.C2HF3O2/c1-13(2,3)16(12(17)18)8-11(15)9-4-6-10(14)7-5-9;3-2(4,5)1(6)7/h4-7,11H,8,15H2,1-3H3,(H,17,18);(H,6,7)
InChIKeyVLFCPCWOIGFVEN-UHFFFAOYSA-N
MW384.78 g/mol
LogP3.75
Rot. Bonds3

About [2-amino-2-(4-chlorophenyl)ethyl]-tert-butylcarbamic acid;2,2,2-trifluoroacetic acid

[2-amino-2-(4-chlorophenyl)ethyl]-tert-butylcarbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 129068649) has the molecular formula C15H20ClF3N2O4 and a molecular weight of 384.78 g/mol. Its IUPAC name is [2-amino-2-(4-chlorophenyl)ethyl]-tert-butylcarbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-amino-2-(4-chlorophenyl)ethyl]-tert-butylcarbamic acid;2,2,2-trifluoroacetic acid
PubChem CID129068649
Molecular FormulaC15H20ClF3N2O4
Molecular Weight384.78 g/mol
Exact Mass384.11
IUPAC Name[2-amino-2-(4-chlorophenyl)ethyl]-tert-butylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)N(CC(N)c1ccc(Cl)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19ClN2O2.C2HF3O2/c1-13(2,3)16(12(17)18)8-11(15)9-4-6-10(14)7-5-9;3-2(4,5)1(6)7/h4-7,11H,8,15H2,1-3H3,(H,17,18);(H,6,7)
InChIKeyVLFCPCWOIGFVEN-UHFFFAOYSA-N
XLogP3.75
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536498
N'-benzyl-N'-[(4-chlorophenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796762
N'-benzyl-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796792
N',N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796797
N-[2-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-2-oxoethyl]butanamide
CID 72001583
methyl N-[2-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-2-oxoethyl]carbamate
CID 72001796
methyl N-[3-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-3-oxopropyl]carbamate
CID 72001800
2-[[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]amino]-N,N-dimethylacetamide
CID 75442991
N-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]acetamide
CID 78324209
N-[1-(4-chlorophenyl)-2,2-difluoroethyl]acetamide
CID 11053548
tert-butyl (3R)-3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 124249080
Tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 131874718

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(4-chlorophenyl)ethyl]-tert-butylcarbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-amino-2-(4-chlorophenyl)ethyl]-tert-butylcarbamic acid;2,2,2-trifluoroacetic acid (CID 129068649) is [2-amino-2-(4-chlorophenyl)ethyl]-tert-butylcarbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-amino-2-(4-chlorophenyl)ethyl]-tert-butylcarbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-amino-2-(4-chlorophenyl)ethyl]-tert-butylcarbamic acid;2,2,2-trifluoroacetic acid is CC(C)(C)N(CC(N)c1ccc(Cl)cc1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of [2-amino-2-(4-chlorophenyl)ethyl]-tert-butylcarbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VLFCPCWOIGFVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2.C2HF3O2/c1-13(2,3)16(12(17)18)8-11(15)9-4-6-10(14)7-5-9;3-2(4,5)1(6)7/h4-7,11H,8,15H2,1-3H3,(H,17,18);(H,6,7).
What are the key properties of [2-amino-2-(4-chlorophenyl)ethyl]-tert-butylcarbamic acid;2,2,2-trifluoroacetic acid?
[2-amino-2-(4-chlorophenyl)ethyl]-tert-butylcarbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 384.78 g/mol, XLogP of 3.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(4-chlorophenyl)ethyl]-tert-butylcarbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129068649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).