(1S,2S)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol

C14H19ClF3NO — CID 90683347

IUPAC(1S,2S)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol
SMILESC[C@H](NC(C)(C)C)[C@@H](O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H19ClF3NO/c1-8(19-13(2,3)4)12(20)9-5-6-11(15)10(7-9)14(16,17)18/h5-8,12,19-20H,1-4H3/t8-,12+/m0/s1
InChIKeyPNDCCWDNAVTFLP-QPUJVOFHSA-N
MW309.76 g/mol
LogP4.17
Rot. Bonds3

About (1S,2S)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol

(1S,2S)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 90683347) has the molecular formula C14H19ClF3NO and a molecular weight of 309.76 g/mol. Its IUPAC name is (1S,2S)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID90683347
Molecular FormulaC14H19ClF3NO
Molecular Weight309.76 g/mol
Exact Mass309.11
IUPAC Name(1S,2S)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol
SMILESC[C@H](NC(C)(C)C)[C@@H](O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H19ClF3NO/c1-8(19-13(2,3)4)12(20)9-5-6-11(15)10(7-9)14(16,17)18/h5-8,12,19-20H,1-4H3/t8-,12+/m0/s1
InChIKeyPNDCCWDNAVTFLP-QPUJVOFHSA-N
XLogP4.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of (1S,2S)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol (CID 90683347) is (1S,2S)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for (1S,2S)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for (1S,2S)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol is C[C@H](NC(C)(C)C)[C@@H](O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (1S,2S)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is PNDCCWDNAVTFLP-QPUJVOFHSA-N. The full InChI is InChI=1S/C14H19ClF3NO/c1-8(19-13(2,3)4)12(20)9-5-6-11(15)10(7-9)14(16,17)18/h5-8,12,19-20H,1-4H3/t8-,12+/m0/s1.
What are the key properties of (1S,2S)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol?
(1S,2S)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 309.76 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 90683347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).