(1S)-5,7-difluoro-N-[(1-propan-2-yltriazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine

C16H20F2N4 — CID 167974678

IUPAC(1S)-5,7-difluoro-N-[(1-propan-2-yltriazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCC(C)n1cc(CN[C@H]2CCCc3c(F)cc(F)cc32)nn1
InChIInChI=1S/C16H20F2N4/c1-10(2)22-9-12(20-21-22)8-19-16-5-3-4-13-14(16)6-11(17)7-15(13)18/h6-7,9-10,16,19H,3-5,8H2,1-2H3/t16-/m0/s1
InChIKeyVSDIJYLRRPWDFJ-INIZCTEOSA-N
MW306.36 g/mol
LogP3.30
Rot. Bonds4

About (1S)-5,7-difluoro-N-[(1-propan-2-yltriazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine

(1S)-5,7-difluoro-N-[(1-propan-2-yltriazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 167974678) has the molecular formula C16H20F2N4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (1S)-5,7-difluoro-N-[(1-propan-2-yltriazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S)-5,7-difluoro-N-[(1-propan-2-yltriazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID167974678
Molecular FormulaC16H20F2N4
Molecular Weight306.36 g/mol
Exact Mass306.17
IUPAC Name(1S)-5,7-difluoro-N-[(1-propan-2-yltriazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCC(C)n1cc(CN[C@H]2CCCc3c(F)cc(F)cc32)nn1
InChIInChI=1S/C16H20F2N4/c1-10(2)22-9-12(20-21-22)8-19-16-5-3-4-13-14(16)6-11(17)7-15(13)18/h6-7,9-10,16,19H,3-5,8H2,1-2H3/t16-/m0/s1
InChIKeyVSDIJYLRRPWDFJ-INIZCTEOSA-N
XLogP3.30
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-5,7-difluoro-N-[(1-propan-2-yltriazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S)-5,7-difluoro-N-[(1-propan-2-yltriazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 167974678) is (1S)-5,7-difluoro-N-[(1-propan-2-yltriazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S)-5,7-difluoro-N-[(1-propan-2-yltriazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S)-5,7-difluoro-N-[(1-propan-2-yltriazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine is CC(C)n1cc(CN[C@H]2CCCc3c(F)cc(F)cc32)nn1.
What is the InChIKey of (1S)-5,7-difluoro-N-[(1-propan-2-yltriazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is VSDIJYLRRPWDFJ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20F2N4/c1-10(2)22-9-12(20-21-22)8-19-16-5-3-4-13-14(16)6-11(17)7-15(13)18/h6-7,9-10,16,19H,3-5,8H2,1-2H3/t16-/m0/s1.
What are the key properties of (1S)-5,7-difluoro-N-[(1-propan-2-yltriazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S)-5,7-difluoro-N-[(1-propan-2-yltriazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 306.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5,7-difluoro-N-[(1-propan-2-yltriazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 167974678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).