(1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine

C11H12F6N2 — CID 171228404

IUPAC(1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
SMILESNCC[C@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C11H12F6N2/c12-10(13,14)6-1-2-8(11(15,16)17)7(5-6)9(19)3-4-18/h1-2,5,9H,3-4,18-19H2/t9-/m0/s1
InChIKeyLHEOXYPEUPERRX-VIFPVBQESA-N
MW286.22 g/mol
LogP3.07
Rot. Bonds3

About (1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine

(1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine (PubChem CID 171228404) has the molecular formula C11H12F6N2 and a molecular weight of 286.22 g/mol. Its IUPAC name is (1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine.

Molecular Properties

Compound Name(1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
PubChem CID171228404
Molecular FormulaC11H12F6N2
Molecular Weight286.22 g/mol
Exact Mass286.09
IUPAC Name(1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
SMILESNCC[C@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C11H12F6N2/c12-10(13,14)6-1-2-8(11(15,16)17)7(5-6)9(19)3-4-18/h1-2,5,9H,3-4,18-19H2/t9-/m0/s1
InChIKeyLHEOXYPEUPERRX-VIFPVBQESA-N
XLogP3.07
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171208823
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171229824
(3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171228457
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171210222
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171208837
1-[2-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 13034547
(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171209518
(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171209520
(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171228670
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171209572
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol
CID 170829214

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine?
The IUPAC name of (1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine (CID 171228404) is (1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine.
What is the SMILES notation for (1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine?
The canonical SMILES for (1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine is NCC[C@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of (1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine?
The InChIKey is LHEOXYPEUPERRX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12F6N2/c12-10(13,14)6-1-2-8(11(15,16)17)7(5-6)9(19)3-4-18/h1-2,5,9H,3-4,18-19H2/t9-/m0/s1.
What are the key properties of (1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine?
(1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine has a molecular weight of 286.22 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine is sourced from PubChem (CID 171228404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).